@prefix alchem: <https://w3id.org/alchem/> .
@prefix credit: <https://credit.niso.org/contributor-roles/> .
@prefix dcterms: <http://purl.org/dc/terms/> .
@prefix linkml: <https://w3id.org/linkml/> .
@prefix owl: <http://www.w3.org/2002/07/owl#> .
@prefix pav: <http://purl.org/pav/> .
@prefix prov: <http://www.w3.org/ns/prov#> .
@prefix rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#> .
@prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#> .
@prefix schema1: <http://schema.org/> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix wd: <http://www.wikidata.org/entity/> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://credit.niso.org/contributor-roles/conceptualization/> a skos:Concept,
        prov:Role ;
    skos:inScheme <https://w3id.org/alchem/roles/credit> ;
    skos:prefLabel "Conceptualization"@en .

<https://credit.niso.org/contributor-roles/data-curation/> a skos:Concept,
        prov:Role ;
    skos:inScheme <https://w3id.org/alchem/roles/credit> ;
    skos:prefLabel "Data curation"@en .

<https://credit.niso.org/contributor-roles/formal-analysis/> a skos:Concept,
        prov:Role ;
    skos:inScheme <https://w3id.org/alchem/roles/credit> ;
    skos:prefLabel "Formal analysis"@en .

<https://credit.niso.org/contributor-roles/funding-acquisition/> a skos:Concept,
        prov:Role ;
    skos:inScheme <https://w3id.org/alchem/roles/credit> ;
    skos:prefLabel "Funding acquisition"@en .

<https://credit.niso.org/contributor-roles/project-administration/> a skos:Concept,
        prov:Role ;
    skos:inScheme <https://w3id.org/alchem/roles/credit> ;
    skos:prefLabel "Project administration"@en .

<https://credit.niso.org/contributor-roles/resources/> a skos:Concept,
        prov:Role ;
    skos:inScheme <https://w3id.org/alchem/roles/credit> ;
    skos:prefLabel "Resources"@en .

<https://credit.niso.org/contributor-roles/software/> a skos:Concept,
        prov:Role ;
    skos:inScheme <https://w3id.org/alchem/roles/credit> ;
    skos:prefLabel "Software"@en .

<https://credit.niso.org/contributor-roles/supervision/> a skos:Concept,
        prov:Role ;
    skos:inScheme <https://w3id.org/alchem/roles/credit> ;
    skos:prefLabel "Supervision"@en .

<https://credit.niso.org/contributor-roles/validation/> a skos:Concept,
        prov:Role ;
    skos:inScheme <https://w3id.org/alchem/roles/credit> ;
    skos:prefLabel "Validation"@en .

<https://credit.niso.org/contributor-roles/visualization/> a skos:Concept,
        prov:Role ;
    skos:inScheme <https://w3id.org/alchem/roles/credit> ;
    skos:prefLabel "Visualization"@en .

<https://credit.niso.org/contributor-roles/writing-original-draft/> a skos:Concept,
        prov:Role ;
    skos:inScheme <https://w3id.org/alchem/roles/credit> ;
    skos:prefLabel "Writing – original draft"@en .

<https://credit.niso.org/contributor-roles/writing-review-editing/> a skos:Concept,
        prov:Role ;
    skos:inScheme <https://w3id.org/alchem/roles/credit> ;
    skos:prefLabel "Writing – review & editing"@en .

alchem:CalcExpMaterial a owl:Class ;
    rdfs:comment "a material with a measured value and a calculated one about it: studied by calculation and by experiment" ;
    rdfs:subClassOf alchem:MaterialSystem ;
    owl:equivalentClass [ owl:intersectionOf ( [ a owl:Restriction ;
                        owl:onProperty alchem:concerned_by ;
                        owl:someValuesFrom alchem:ModelValue ] [ a owl:Restriction ;
                        owl:onProperty alchem:concerned_by ;
                        owl:someValuesFrom alchem:ExperimentalValue ] ) ] .

alchem:CharacterizationActivity a owl:Class ;
    rdfs:comment "characterising samples" ;
    rdfs:subClassOf alchem:Activity .

alchem:CompanyPartnerPaper a owl:Class ;
    rdfs:subClassOf alchem:PartnerPaper ;
    owl:equivalentClass [ a owl:Restriction ;
            owl:onProperty alchem:authorships ;
            owl:someValuesFrom alchem:CompanyPartnerAuthorship ] .

alchem:Computation a owl:Class ;
    rdfs:comment "running a computational setup" ;
    rdfs:subClassOf alchem:Activity .

alchem:ControlModel a owl:Class ;
    rdfs:comment "a computational model built to isolate one factor" ;
    rdfs:subClassOf alchem:MaterialSystem .

alchem:DeviceTest a owl:Class ;
    rdfs:comment "testing a cell or device" ;
    rdfs:subClassOf alchem:Activity .

alchem:DomesticPartnerPaper a owl:Class ;
    rdfs:subClassOf alchem:PartnerPaper ;
    owl:equivalentClass [ a owl:Restriction ;
            owl:onProperty alchem:authorships ;
            owl:someValuesFrom alchem:DomesticPartnerAuthorship ] .

alchem:ElectrochemicalTest a owl:Class ;
    rdfs:comment "electrochemical measurement" ;
    rdfs:subClassOf alchem:Activity .

alchem:Grant a owl:Class ;
    rdfs:comment "a grant: a number from a funder" ;
    rdfs:subClassOf schema1:Grant .

alchem:InstitutePartnerPaper a owl:Class ;
    rdfs:subClassOf alchem:PartnerPaper ;
    owl:equivalentClass [ a owl:Restriction ;
            owl:onProperty alchem:authorships ;
            owl:someValuesFrom alchem:InstitutePartnerAuthorship ] .

alchem:InternationalPartnerPaper a owl:Class ;
    rdfs:subClassOf alchem:PartnerPaper ;
    owl:equivalentClass [ a owl:Restriction ;
            owl:onProperty alchem:authorships ;
            owl:someValuesFrom alchem:ForeignPartnerAuthorship ] .

alchem:LabFirstAuthorPaper a owl:Class ;
    rdfs:subClassOf alchem:Paper ;
    owl:equivalentClass [ a owl:Restriction ;
            owl:onProperty alchem:authorships ;
            owl:someValuesFrom alchem:LabFirstAuthorship ] .

alchem:PICorrespondingPaper a owl:Class ;
    rdfs:subClassOf alchem:Paper ;
    owl:equivalentClass [ a owl:Restriction ;
            owl:onProperty alchem:authorships ;
            owl:someValuesFrom alchem:PICorrespondingAuthorship ] .

alchem:PaperExtraction a owl:Class ;
    rdfs:label "PaperExtraction" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:reactions ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Finding ;
            owl:onProperty alchem:findings ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:computational_contribution ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:computations ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:DesignStrategy ;
            owl:onProperty alchem:strategies ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:dft_energetics ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationalSetup ;
            owl:onProperty alchem:computations ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:doi ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:summary ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:strategies ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ReactionStudy ;
            owl:onProperty alchem:reactions ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:summary ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:PredictionCheck ;
            owl:onProperty alchem:prediction_checks ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:summary ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:paper_number ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:findings ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:integer ;
            owl:onProperty alchem:paper_number ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationalContribution ;
            owl:onProperty alchem:computational_contribution ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:prediction_checks ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:DftEnergetics ;
            owl:onProperty alchem:dft_energetics ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:SynthesisProcess ;
            owl:onProperty alchem:syntheses ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MlModel ;
            owl:onProperty alchem:ml_models ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:doi ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:syntheses ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:characterizations ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:paper_number ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Characterization ;
            owl:onProperty alchem:characterizations ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:properties ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:PropertyValue ;
            owl:onProperty alchem:properties ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:ml_models ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:computational_contribution ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:doi ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MlModel ;
            owl:onProperty alchem:ml_models ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:doi ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:computational_contribution ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:reactions ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Finding ;
            owl:onProperty alchem:findings ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:computational_contribution ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:computations ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:DesignStrategy ;
            owl:onProperty alchem:strategies ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:dft_energetics ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationalSetup ;
            owl:onProperty alchem:computations ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:doi ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:summary ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:strategies ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ReactionStudy ;
            owl:onProperty alchem:reactions ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:summary ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:PredictionCheck ;
            owl:onProperty alchem:prediction_checks ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:summary ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:paper_number ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:findings ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:integer ;
            owl:onProperty alchem:paper_number ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationalContribution ;
            owl:onProperty alchem:computational_contribution ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:prediction_checks ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:DftEnergetics ;
            owl:onProperty alchem:dft_energetics ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:SynthesisProcess ;
            owl:onProperty alchem:syntheses ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:doi ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:syntheses ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:characterizations ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:paper_number ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Characterization ;
            owl:onProperty alchem:characterizations ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:properties ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:PropertyValue ;
            owl:onProperty alchem:properties ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:ml_models ] ;
    skos:inScheme alchem:extraction .

alchem:StandsForSample a owl:Class ;
    owl:equivalentClass [ a owl:Restriction ;
            owl:onProperty alchem:stands_for ;
            owl:someValuesFrom owl:Thing ] .

alchem:SurrogateSetup a owl:Class ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:hasValue alchem:machine_learning_regression ;
            owl:onProperty alchem:uses_method ],
        alchem:ComputationalSetup ;
    owl:equivalentClass [ a owl:Restriction ;
            owl:onProperty alchem:ml_model ;
            owl:someValuesFrom alchem:SurrogateModel ] .

alchem:Synthesis a owl:Class ;
    rdfs:comment "making samples" ;
    rdfs:subClassOf alchem:Activity .

alchem:UniversityPartnerPaper a owl:Class ;
    rdfs:subClassOf alchem:PartnerPaper ;
    owl:equivalentClass [ a owl:Restriction ;
            owl:onProperty alchem:authorships ;
            owl:someValuesFrom alchem:UniversityPartnerAuthorship ] .

alchem:acknowledges a owl:ObjectProperty ;
    rdfs:label "acknowledges" ;
    rdfs:domain alchem:Paper ;
    rdfs:range alchem:Project ;
    skos:definition "A project or grant the paper's acknowledgement names (number as printed in the statement's evidence). The funder may come from the site's project record when the paper prints only the ministry." ;
    skos:inScheme alchem:graph .

alchem:acknowledges_grant a owl:ObjectProperty ;
    rdfs:comment "a grant the paper's acknowledgement prints" .

alchem:association_role a owl:ObjectProperty ;
    rdfs:comment "the role of a person in an activity (below prov:hadRole)" ;
    rdfs:subPropertyOf prov:hadRole .

alchem:author_of a owl:ObjectProperty ;
    owl:inverseOf alchem:has_author .

alchem:authorship_in a owl:FunctionalProperty,
        owl:ObjectProperty ;
    rdfs:comment "an authorship belongs to one paper" ;
    owl:inverseOf alchem:authorships .

alchem:axioms a owl:Ontology ;
    rdfs:label "ALCHEM axioms" ;
    owl:imports alchem:bibliographic,
        alchem:extraction ;
    owl:versionInfo "0.7.0" .

alchem:bibliographic.owl.ttl a owl:Ontology ;
    rdfs:label "alchem_bibliographic" ;
    dcterms:title "ALCHEM bibliographic module" ;
    pav:version "0.2.0" ;
    skos:definition "Papers, people, organisations, journals and projects — the part of the graph the ALCHEM Lab website already holds (publications, authors, institutions from OpenAlex, projects). Conference talks are deliberately not modelled (PI decision 2026-10-10: talks repeat paper content). v0.2 (2026-10-14): the people of the site's co-author network as data (scripts/people.py, from alchem-lab pnpm ontology:people), with the byline's marks and each institution's kind; schema/axioms.ttl section 8 adds what follows from them." .

alchem:component_of a owl:ObjectProperty ;
    owl:inverseOf alchem:components .

alchem:computing_support a owl:DatatypeProperty ;
    rdfs:comment "computing resources the acknowledgement names (support, not a performer)" .

alchem:contribution_evidence a owl:ObjectProperty ;
    rdfs:label "contribution_evidence" ;
    rdfs:domain alchem:Authorship ;
    rdfs:range alchem:Evidence ;
    skos:inScheme alchem:graph .

alchem:contribution_text a owl:DatatypeProperty ;
    rdfs:label "contribution_text" ;
    rdfs:domain alchem:Authorship ;
    skos:definition "the author's part of the statement, verbatim" ;
    skos:inScheme alchem:graph .

alchem:contributions a owl:ObjectProperty ;
    rdfs:label "contributions" ;
    rdfs:domain alchem:Authorship ;
    rdfs:range alchem:ContributionRole ;
    skos:definition "What the paper's author-contribution statement says this author did, as roles. Initials are resolved against this paper's byline. Absent when the paper has no statement (not guessed)." ;
    skos:inScheme alchem:graph .

alchem:derivative a owl:ObjectProperty ;
    rdfs:comment "a system made or modified from this one" ;
    owl:inverseOf alchem:derived_from .

alchem:extraction.owl.ttl a owl:Ontology ;
    rdfs:label "alchem_extraction" ;
    dcterms:title "ALCHEM paper extraction" ;
    pav:version "0.1.0" ;
    skos:definition "Everything extracted from one paper's main text and SI, as one document. This class is the tree root: its JSON Schema is the structured-output schema given to the LLM, and gold-standard annotations use the same shape, so the two can be compared field by field. IDs (M1, S1, P1, C1, R1, V1, F1) are local to the paper and become global IRIs (alchem:paper/<n>/<id>) on import." .

alchem:funder_as_printed a owl:DatatypeProperty ;
    rdfs:comment "the funder as the acknowledgement prints it" .

alchem:generated_by a owl:ObjectProperty ;
    rdfs:label "generated_by" ;
    rdfs:range alchem:ExtractionRun ;
    skos:definition "the extraction run (or review / correction) that produced this record" ;
    skos:inScheme alchem:graph .

alchem:grant_of a owl:ObjectProperty ;
    rdfs:comment "the project a grant number belongs to (the site's project record)" .

alchem:graph.owl.ttl a owl:Ontology ;
    rdfs:label "alchem_graph" ;
    dcterms:license "CC-BY-4.0" ;
    dcterms:title "ALCHEM graph module (who did what, identities across papers, provenance)" ;
    pav:version "1.0.0" ;
    skos:definition "v1 (2026-10-19, docs/ontology-v1-plan.md; reviewed by gpt-6-astra, reports/design-review/). What joins the papers' extracted facts to the people and institutions of the bibliographic module, and what each record rests on. (1) Contributions: the author-contribution statement read into CRediT roles (official role IRIs) and finer local roles (a SKOS scheme with broader links to CRediT). (2) Activities: a computation, synthesis, characterisation or test the paper reports, as a prov:Activity apart from its setup, attributed to persons only by what the paper states (prov:qualifiedAssociation with a role and a scope); unknown is allowed and is not guessed from the byline. (3) Identity: a material system as the paper names it (MaterialSystem, local to the paper) denotes a referent of a stated kind; cross-paper identity is a MaterialEntity (a shared material kind) kept in an identity registry with a reversible merge log, never derived from a name. (4) Provenance: every extracted record is a claim (prov:Entity) generated by an extraction run (model, date, code version), with its evidence and its review status. This module is not part of the LLM's extraction schema (extraction.yaml); the graph build adds it." .

alchem:has_part_of_work a owl:ObjectProperty ;
    rdfs:label "has_part_of_work" ;
    rdfs:domain alchem:Paper ;
    rdfs:range alchem:PartOfWork ;
    skos:definition "A part of the paper's work (its computation, synthesis, characterisation, tests) and the research groups that did it (PI, 2026-10-20: matching each author to an activity is close to impossible, so who did what is recorded per group)." ;
    skos:inScheme alchem:graph .

alchem:has_value a owl:ObjectProperty ;
    rdfs:comment "a material's reported values" ;
    owl:inverseOf alchem:material .

alchem:listed_at a owl:ObjectProperty ;
    rdfs:comment "an institution printed for the person on one of the papers (never a current affiliation)" ;
    owl:propertyChainAxiom ( alchem:appears_as alchem:affiliations ) .

alchem:made_by a owl:ObjectProperty ;
    owl:inverseOf alchem:product .

alchem:modelled_by a owl:ObjectProperty ;
    rdfs:comment "the computational models that stand for this material" ;
    owl:inverseOf alchem:stands_for .

alchem:modified_by a owl:ObjectProperty ;
    rdfs:comment "the strategies applied to this system" ;
    owl:inverseOf alchem:applied_to .

alchem:of_kind a owl:ObjectProperty ;
    rdfs:label "of_kind" ;
    rdfs:comment "a paper's material mention → the material kind it is an instance of (vocab/identity.yaml)" ;
    rdfs:domain alchem:MaterialSystem ;
    rdfs:range alchem:MaterialEntity ;
    skos:definition "The shared material kind a paper's material system belongs to across papers (a MaterialEntity, alchem:MaterialKind in the release: the same kind, not the same sample or model). Set only when the identity registry holds a decided match; an uncertain match leaves it unset." ;
    skos:inScheme alchem:graph .

alchem:ontology a owl:Ontology ;
    rdfs:label "ALCHEM ontology (materials, computation, observations, people, provenance)" ;
    dcterms:creator "ALCHEM Lab, Hanyang University ERICA (Byung-Hyun Kim)" ;
    dcterms:license <https://creativecommons.org/licenses/by/4.0/> ;
    dcterms:modified "2026-10-21"^^xsd:date ;
    owl:versionIRI <https://w3id.org/alchem/ontology/1.0.0> ;
    owl:versionInfo "1.0.0" .

alchem:printed_name a owl:DatatypeProperty ;
    rdfs:comment "the author's name as printed on this paper" .

alchem:reports_activity a owl:ObjectProperty ;
    rdfs:label "reports_activity" ;
    rdfs:domain alchem:Paper ;
    rdfs:range alchem:Activity ;
    skos:inScheme alchem:graph .

alchem:represents a owl:ObjectProperty ;
    rdfs:comment "a computational model → the real (made or measured) material it stands for" ;
    rdfs:domain alchem:MaterialSystem ;
    rdfs:range alchem:MaterialSystem ;
    rdfs:subPropertyOf alchem:stands_for .

alchem:represents_part a owl:ObjectProperty ;
    rdfs:comment "a computational model → the real sample one part of which it represents (a site, phase, surface or component, named in vocab/model-links.yaml): [41]'s Rh–N site model → Rh-TiO2/CNF" ;
    rdfs:domain alchem:MaterialSystem ;
    rdfs:range alchem:MaterialSystem ;
    rdfs:subPropertyOf alchem:stands_for .

alchem:review_status a owl:ObjectProperty ;
    rdfs:label "review_status" ;
    rdfs:range alchem:ReviewStatus ;
    skos:inScheme alchem:graph .

alchem:supports a owl:ObjectProperty ;
    owl:inverseOf alchem:support .

alchem:with_institution a owl:ObjectProperty ;
    rdfs:comment "an institution printed for one of the paper's authors" ;
    owl:propertyChainAxiom ( alchem:authorships alchem:affiliations ) .

<https://credit.niso.org/contributor-roles/methodology/> a skos:Concept,
        prov:Role ;
    skos:inScheme <https://w3id.org/alchem/roles/credit> ;
    skos:prefLabel "Methodology"@en .

alchem:Alumnus a owl:Class ;
    rdfs:subClassOf alchem:LabAuthor .

alchem:Association a owl:Class ;
    rdfs:label "Association" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:agent ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:role ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:role ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:scope ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Person ;
            owl:onProperty alchem:agent ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ContributionRole ;
            owl:onProperty alchem:role ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:scope ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:agent ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:AttributionScope ;
            owl:onProperty alchem:scope ],
        prov:Association ;
    skos:definition "A person's part in an activity, with the role and how far the statement reaches." ;
    skos:exactMatch prov:Association ;
    skos:inScheme alchem:graph .

alchem:CompanyPartnerAuthorship a owl:Class ;
    owl:equivalentClass [ owl:intersectionOf ( alchem:PartnerAuthorship [ a owl:Restriction ;
                        owl:onProperty alchem:affiliations ;
                        owl:someValuesFrom alchem:Company ] ) ] .

alchem:ComputationExperimentWork a owl:Class ;
    rdfs:subClassOf alchem:ComputationalWork,
        alchem:ExperimentalWork .

alchem:ComputedValue a owl:Class ;
    rdfs:comment "a value that names the simulation it was obtained with" .

alchem:DomesticOrganization a owl:Class ;
    rdfs:subClassOf alchem:Organization ;
    owl:equivalentClass [ a owl:Restriction ;
            owl:hasValue alchem:KR ;
            owl:onProperty alchem:located_in ] .

alchem:DomesticPartnerAuthorship a owl:Class ;
    owl:equivalentClass [ owl:intersectionOf ( alchem:PartnerAuthorship [ a owl:Restriction ;
                        owl:onProperty alchem:affiliations ;
                        owl:someValuesFrom alchem:DomesticOrganization ] ) ] .

alchem:ExtractionRun a owl:Class ;
    rdfs:label "ExtractionRun" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:effort ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:ended ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:source ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:ended ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:effort ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:effort ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:code_version ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:model ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:model ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:run_kind ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:source ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:source ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:ended ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:run_kind ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:RunKind ;
            owl:onProperty alchem:run_kind ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:code_version ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:code_version ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:model ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        prov:Activity ;
    skos:definition "One run that produced records (an LLM extraction pass, a correction, a review round, a merge decision)." ;
    skos:exactMatch prov:Activity ;
    skos:inScheme alchem:graph .

alchem:ForeignPartnerAuthorship a owl:Class ;
    owl:equivalentClass [ owl:intersectionOf ( alchem:PartnerAuthorship [ a owl:Restriction ;
                        owl:onProperty alchem:affiliations ;
                        owl:someValuesFrom alchem:ForeignOrganization ] ) ] .

alchem:InstitutePartnerAuthorship a owl:Class ;
    owl:equivalentClass [ owl:intersectionOf ( alchem:PartnerAuthorship [ a owl:Restriction ;
                        owl:onProperty alchem:affiliations ;
                        owl:someValuesFrom alchem:ResearchInstitute ] ) ] .

alchem:KR a [ a owl:Class ;
            owl:complementOf alchem:ForeignCountry ],
        alchem:Country .

alchem:LabFirstAuthorship a owl:Class ;
    rdfs:subClassOf alchem:FirstAuthorship ;
    owl:equivalentClass [ owl:intersectionOf ( alchem:FirstAuthorship alchem:LabAuthorship ) ] .

alchem:LabMember a owl:Class ;
    rdfs:subClassOf alchem:LabAuthor .

alchem:MaterialEntity a owl:Class ;
    rdfs:label "MaterialEntity" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:note ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:label ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:label ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:phase ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:facet ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:phase ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:phase ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:note ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:referent_kind ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:formula ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:facet ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:note ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:formula ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:formula ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:label ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:facet ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:referent_kind ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ReferentKind ;
            owl:onProperty alchem:referent_kind ] ;
    owl:equivalentClass alchem:MaterialKind ;
    skos:definition "A material, model or sample the identity registry treats as one thing across papers (vocab/identity.yaml). Its IRI is minted once (alchem:material/<k>) and never changes with its label; a split or merge is logged." ;
    skos:inScheme alchem:graph .

alchem:MaterialKind a owl:Class ;
    rdfs:comment "a material kind shared across papers (identity registry)" .

alchem:ModelValue a owl:Class ;
    rdfs:comment "a value obtained by calculation or predicted by a model (its origin)" ;
    rdfs:subClassOf alchem:PropertyValue ;
    owl:equivalentClass [ owl:unionOf ( [ a owl:Restriction ;
                        owl:hasValue alchem:computation ;
                        owl:onProperty alchem:origin ] [ a owl:Restriction ;
                        owl:hasValue alchem:ml_prediction ;
                        owl:onProperty alchem:origin ] ) ] .

alchem:PICorrespondingAuthorship a owl:Class ;
    rdfs:subClassOf alchem:CorrespondingAuthorship ;
    owl:equivalentClass [ owl:intersectionOf ( alchem:CorrespondingAuthorship [ a owl:Restriction ;
                        owl:onProperty alchem:person ;
                        owl:someValuesFrom alchem:PI ] ) ] .

alchem:PartOfWork a owl:Class ;
    rdfs:label "PartOfWork" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom alchem:AttributionBasis ;
            owl:onProperty alchem:basis ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:done_by ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:basis ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:basis ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ActivityKind ;
            owl:onProperty alchem:activity_kind ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:activity_kind ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:activity_kind ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ResearchGroup ;
            owl:onProperty alchem:done_by ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ] ;
    skos:definition "One part of a paper's work (alchem:paper/<n>/part/<kind>) and the groups that did it. A group did a part when any of its authors performed, supervised or directed it ([57]: a student of another group ran the DFT, the PI supervised it, so the lab did the DFT too). gpt-6-luna and gpt-6-astra judge each paper from its whole text; gpt-6.1-sol decides where they differ (scripts/group_parts.py)." ;
    skos:exactMatch prov:Activity ;
    skos:inScheme alchem:graph .

alchem:ResearchGroup a owl:Class ;
    rdfs:label "ResearchGroup" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Authorship ;
            owl:onProperty alchem:group_members ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:group_institution ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:group_members ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Organization ;
            owl:onProperty alchem:group_institution ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:group_institution ] ;
    skos:definition "The authors of one paper who work together as a group: the lab (alchem:lab, its PI and the members the byline marks) or a partner group (alchem:paper/<n>/group/G<k>, the other authors by the institution printed first for them on that paper)." ;
    skos:exactMatch prov:Organization ;
    skos:inScheme alchem:graph .

alchem:SurrogateModel a owl:Class ;
    rdfs:comment "a model that predicts a property in place of a calculation or measurement" ;
    rdfs:subClassOf alchem:MlModel ;
    owl:equivalentClass [ owl:intersectionOf ( alchem:MlModel [ a owl:Restriction ;
                        owl:hasValue alchem:property_surrogate ;
                        owl:onProperty alchem:role ] ) ] .

alchem:UniversityPartnerAuthorship a owl:Class ;
    owl:equivalentClass [ owl:intersectionOf ( alchem:PartnerAuthorship [ a owl:Restriction ;
                        owl:onProperty alchem:affiliations ;
                        owl:someValuesFrom alchem:University ] ) ] .

alchem:active_learning_or_bayesian_optimization a skos:Concept ;
    skos:inScheme <https://w3id.org/alchem/vocab/ComputationalMethod> ;
    skos:narrowMatch wd:Q4677561 ;
    skos:prefLabel "active learning or bayesian optimization"@en .

alchem:aimd a skos:Concept ;
    skos:broadMatch wd:Q901663 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ComputationalMethod> ;
    skos:prefLabel "aimd"@en .

alchem:appears_as a owl:ObjectProperty ;
    rdfs:comment "a person's authorships" ;
    owl:inverseOf alchem:person .

alchem:classical_md a skos:Concept ;
    skos:broadMatch wd:Q901663 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ComputationalMethod> ;
    skos:prefLabel "classical md"@en .

alchem:descends_from a owl:ObjectProperty,
        owl:TransitiveProperty ;
    rdfs:comment "made or modified from, directly or through intermediates" .

alchem:finite_element_or_continuum a skos:Concept ;
    skos:inScheme <https://w3id.org/alchem/vocab/ComputationalMethod> ;
    skos:narrowMatch wd:Q220184 ;
    skos:prefLabel "finite element or continuum"@en .

alchem:grand_canonical_dft a skos:Concept ;
    skos:broadMatch wd:Q1048589 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ComputationalMethod> ;
    skos:prefLabel "grand canonical dft"@en .

alchem:has_author a owl:ObjectProperty ;
    owl:propertyChainAxiom ( alchem:authorships alchem:person ) .

alchem:has_part a owl:ObjectProperty,
        owl:TransitiveProperty ;
    rdfs:comment "a component, directly or through components" .

alchem:high_throughput_screening a skos:Concept ;
    skos:closeMatch wd:Q626251 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ComputationalMethod> ;
    skos:prefLabel "high throughput screening"@en .

alchem:literature a alchem:Origin .

alchem:microkinetic_modeling a skos:Concept ;
    skos:broadMatch wd:Q209082 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ComputationalMethod> ;
    skos:prefLabel "microkinetic modeling"@en .

alchem:ml_model a owl:ObjectProperty ;
    rdfs:comment "a setup → the machine-learning models that belong to it" ;
    owl:inverseOf alchem:computation .

alchem:mlip_md a skos:Concept ;
    skos:broadMatch wd:Q901663 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ComputationalMethod> ;
    skos:prefLabel "mlip md"@en .

alchem:monte_carlo a skos:Concept ;
    skos:exactMatch wd:Q232207 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ComputationalMethod> ;
    skos:prefLabel "monte carlo"@en .

alchem:reactive_md a skos:Concept ;
    skos:broadMatch wd:Q901663 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ComputationalMethod> ;
    skos:prefLabel "reactive md"@en .

credit:conceptualization rdfs:label "conceptualization" ;
    rdfs:subClassOf alchem:ContributionRole .

credit:data-curation rdfs:label "data_curation" ;
    rdfs:subClassOf alchem:ContributionRole .

credit:formal-analysis rdfs:label "formal_analysis" ;
    rdfs:subClassOf alchem:ContributionRole .

credit:funding-acquisition rdfs:label "funding_acquisition" ;
    rdfs:subClassOf alchem:ContributionRole .

credit:investigation rdfs:label "investigation" ;
    rdfs:subClassOf alchem:ContributionRole .

credit:methodology rdfs:label "methodology" ;
    rdfs:subClassOf alchem:ContributionRole .

credit:project-administration rdfs:label "project_administration" ;
    rdfs:subClassOf alchem:ContributionRole .

credit:resources rdfs:label "resources" ;
    rdfs:subClassOf alchem:ContributionRole .

credit:software rdfs:label "software" ;
    rdfs:subClassOf alchem:ContributionRole .

credit:supervision rdfs:label "supervision" ;
    rdfs:subClassOf alchem:ContributionRole .

credit:validation rdfs:label "validation" ;
    rdfs:subClassOf alchem:ContributionRole .

credit:visualization rdfs:label "visualization" ;
    rdfs:subClassOf alchem:ContributionRole .

credit:writing-original-draft rdfs:label "writing_original_draft" ;
    rdfs:subClassOf alchem:ContributionRole .

credit:writing-review-editing rdfs:label "writing_review_editing" ;
    rdfs:subClassOf alchem:ContributionRole .

<https://w3id.org/alchem/ActivityKind#characterization> a owl:Class ;
    rdfs:label "characterization" ;
    rdfs:subClassOf alchem:ActivityKind .

<https://w3id.org/alchem/ActivityKind#computation> a owl:Class ;
    rdfs:label "computation" ;
    rdfs:subClassOf alchem:ActivityKind .

<https://w3id.org/alchem/ActivityKind#device_test> a owl:Class ;
    rdfs:label "device_test" ;
    rdfs:subClassOf alchem:ActivityKind .

<https://w3id.org/alchem/ActivityKind#electrochemical_test> a owl:Class ;
    rdfs:label "electrochemical_test" ;
    rdfs:subClassOf alchem:ActivityKind .

<https://w3id.org/alchem/ActivityKind#synthesis> a owl:Class ;
    rdfs:label "synthesis" ;
    rdfs:subClassOf alchem:ActivityKind .

<https://w3id.org/alchem/AttributionBasis#inferred> a owl:Class ;
    rdfs:label "inferred" ;
    rdfs:subClassOf alchem:AttributionBasis ;
    skos:definition "judged from the methods, the groups' affiliations and expertise, or that only one group could have done it" .

<https://w3id.org/alchem/AttributionBasis#stated> a owl:Class ;
    rdfs:label "stated" ;
    rdfs:subClassOf alchem:AttributionBasis ;
    skos:definition "the contribution statement, acknowledgements or a sentence of the paper names the group's authors for this part" .

<https://w3id.org/alchem/AttributionScope#activity> a owl:Class ;
    rdfs:label "activity" ;
    rdfs:subClassOf alchem:AttributionScope ;
    skos:definition "the statement names this activity (e.g. 'Kwangsoo Kim: DFT calculation')" .

<https://w3id.org/alchem/AttributionScope#paper> a owl:Class ;
    rdfs:label "paper" ;
    rdfs:subClassOf alchem:AttributionScope ;
    skos:definition "a role for the whole paper (CRediT), not this activity" .

<https://w3id.org/alchem/AttributionStatus#paper_level_only> a owl:Class ;
    rdfs:label "paper_level_only" ;
    rdfs:subClassOf alchem:AttributionStatus ;
    skos:definition "only paper-level roles exist (e.g. 'Investigation'), which do not name this activity" .

<https://w3id.org/alchem/AttributionStatus#stated> a owl:Class ;
    rdfs:label "stated" ;
    rdfs:subClassOf alchem:AttributionStatus ;
    skos:definition "the paper names who did this activity" .

<https://w3id.org/alchem/AttributionStatus#unknown> a owl:Class ;
    rdfs:label "unknown" ;
    rdfs:subClassOf alchem:AttributionStatus ;
    skos:definition "nothing in the paper says who did it" .

alchem:ComputationalContribution a owl:Class ;
    rdfs:label "ComputationalContribution" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationPurpose ;
            owl:onProperty alchem:purposes ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:role_statement ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationExperimentRelation ;
            owl:onProperty alchem:relation_to_experiment ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:performed_by ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:relation_to_experiment ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:purposes ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:role_statement ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:relation_to_experiment ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:performed_by ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:role_statement ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:role_statement ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationPurpose ;
            owl:onProperty alchem:purposes ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:role_statement ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationExperimentRelation ;
            owl:onProperty alchem:relation_to_experiment ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:performed_by ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:purposes ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:relation_to_experiment ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:relation_to_experiment ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:role_statement ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:performed_by ] ;
    skos:definition "What the paper's computations did in it, and who ran them, as the paper states (author contributions, acknowledgements, methods). One per paper." ;
    skos:inScheme alchem:dft .

alchem:Condition a owl:Class ;
    rdfs:label "Condition" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:quantity ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:quantity ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:text ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:text ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:text ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:quantity ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:text ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:quantity ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:quantity ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:quantity ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:text ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:text ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:text ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:quantity ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:quantity ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:quantity ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:text ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:text ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:name ] ;
    skos:definition "One condition under which a property was measured or computed (electrolyte, pH, temperature, potential, current density, pressure, atmosphere, loading, cycle number …)." ;
    skos:inScheme alchem:core .

alchem:CorrespondingAuthorship a owl:Class ;
    rdfs:subClassOf alchem:Authorship ;
    owl:equivalentClass [ a owl:Restriction ;
            owl:hasValue true ;
            owl:onProperty alchem:corresponding ] .

alchem:Defect a owl:Class ;
    rdfs:label "Defect" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:defect_type ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:species ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:concentration ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:DefectType ;
            owl:onProperty alchem:defect_type ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:species ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:species ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:concentration ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:concentration ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:defect_type ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:defect_type ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:species ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:concentration ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:DefectType ;
            owl:onProperty alchem:defect_type ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:species ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:species ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:concentration ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:concentration ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:defect_type ] ;
    skos:inScheme alchem:materials .

alchem:DftEnergetics a owl:Class ;
    rdfs:label "DftEnergetics" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:energy_definitions ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:computation ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:reference_states ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationalSetup ;
            owl:onProperty alchem:computation ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:potential_and_ph ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:computation ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:corrections ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:potential_and_ph ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:corrections ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:reference_states ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:energy_definitions ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:potential_and_ph ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:energy_definitions ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:potential_and_ph ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:energy_definitions ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:computation ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:reference_states ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationalSetup ;
            owl:onProperty alchem:computation ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:potential_and_ph ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:computation ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:corrections ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:potential_and_ph ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:corrections ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:reference_states ] ;
    skos:definition "For one DFT computation (C…): the references and corrections its reported energies rest on. Two papers' values of the same property compare only when these agree, or the difference is known." ;
    skos:inScheme alchem:dft .

alchem:DftSettings a owl:Class ;
    rdfs:label "DftSettings" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom alchem:HubbardU ;
            owl:onProperty alchem:hubbard_u ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:vacuum ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:solvation ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:force_convergence ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:energy_convergence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:slab_or_cell ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:other ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:vacuum ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:kpoints ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:transition_state_method ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:pseudopotential ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:pseudopotential ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:other ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:free_energy_scheme ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:smearing ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:vacuum ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:boolean ;
            owl:onProperty alchem:spin_polarized ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:exchange_correlation ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:grand_canonical_or_potential ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:dispersion_correction ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:solvation ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:grand_canonical_or_potential ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:other ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:cutoff_energy ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:force_convergence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:cutoff_energy ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:solvation ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:kpoints ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:exchange_correlation ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:dispersion_correction ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:pseudopotential ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:charge_analysis ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:charge_analysis ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:exchange_correlation ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:free_energy_scheme ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:free_energy_scheme ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:kpoints ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:slab_or_cell ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:smearing ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:grand_canonical_or_potential ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:hubbard_u ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:cutoff_energy ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:transition_state_method ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:spin_polarized ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:energy_convergence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:smearing ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:slab_or_cell ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:transition_state_method ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:force_convergence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:energy_convergence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:dispersion_correction ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:spin_polarized ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:dispersion_correction ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:spin_polarized ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:HubbardU ;
            owl:onProperty alchem:hubbard_u ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:vacuum ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:solvation ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:force_convergence ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:energy_convergence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:slab_or_cell ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:other ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:vacuum ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:kpoints ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:transition_state_method ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:pseudopotential ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:pseudopotential ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:other ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:free_energy_scheme ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:smearing ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:vacuum ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:boolean ;
            owl:onProperty alchem:spin_polarized ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:other ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:exchange_correlation ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:grand_canonical_or_potential ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:dispersion_correction ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:solvation ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:grand_canonical_or_potential ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:solvation ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:cutoff_energy ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:force_convergence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:cutoff_energy ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:kpoints ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:exchange_correlation ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:dispersion_correction ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:pseudopotential ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:charge_analysis ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:charge_analysis ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:exchange_correlation ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:free_energy_scheme ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:free_energy_scheme ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:kpoints ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:slab_or_cell ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:smearing ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:grand_canonical_or_potential ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:hubbard_u ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:cutoff_energy ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:transition_state_method ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:spin_polarized ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:energy_convergence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:smearing ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:slab_or_cell ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:transition_state_method ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:force_convergence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:energy_convergence ] ;
    skos:inScheme alchem:computation .

alchem:Dopant a owl:Class ;
    rdfs:label "Dopant" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:concentration ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:element ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:concentration ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:concentration ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:element ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:element ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:element ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:concentration ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:element ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:concentration ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:element ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:concentration ] ;
    skos:inScheme alchem:materials .

alchem:ElementAmount a owl:Class ;
    rdfs:label "ElementAmount" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom xsd:float ;
            owl:onProperty alchem:amount ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:element ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:basis ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:amount ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:amount ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:element ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:basis ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:element ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:basis ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:basis ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:float ;
            owl:onProperty alchem:amount ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:element ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:basis ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:amount ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:amount ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:element ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:basis ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:element ] ;
    skos:inScheme alchem:materials .

alchem:ExperimentalValue a owl:Class ;
    rdfs:comment "a value measured in an experiment" ;
    owl:equivalentClass [ a owl:Restriction ;
            owl:hasValue alchem:experiment ;
            owl:onProperty alchem:origin ] .

alchem:ExternalCoauthor a owl:Class ;
    rdfs:subClassOf alchem:Person .

alchem:FirstAuthorship a owl:Class ;
    rdfs:comment "the first author, or marked equal contribution with the first author" ;
    rdfs:subClassOf alchem:Authorship ;
    owl:equivalentClass [ a owl:Restriction ;
            owl:hasValue true ;
            owl:onProperty alchem:co_first ] .

alchem:ForeignCountry a owl:Class ;
    rdfs:subClassOf alchem:Country .

alchem:ForeignOrganization a owl:Class ;
    rdfs:subClassOf alchem:Organization .

alchem:HubbardU a owl:Class ;
    rdfs:label "HubbardU" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:u_eff ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:element ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:u_eff ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:u_eff ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:element ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:element ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:u_eff ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:element ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:u_eff ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:u_eff ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:element ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:element ] ;
    skos:inScheme alchem:computation .

alchem:Journal a owl:Class ;
    rdfs:label "Journal" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:issn ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:jcr_year ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:float ;
            owl:onProperty alchem:jif ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:jcr_year ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:issn ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:jif ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:jif ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:integer ;
            owl:onProperty alchem:jcr_year ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:jif ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:integer ;
            owl:onProperty alchem:jcr_year ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:issn ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:jcr_year ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:float ;
            owl:onProperty alchem:jif ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:jcr_year ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:issn ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:jif ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        schema1:Periodical ;
    skos:inScheme alchem:bibliographic .

alchem:LabAuthorship a owl:Class ;
    rdfs:subClassOf alchem:Authorship ;
    owl:equivalentClass [ a owl:Restriction ;
            owl:hasValue true ;
            owl:onProperty alchem:lab_marked ] .

alchem:MdSettings a owl:Class ;
    rdfs:label "MdSettings" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:force_field_or_potential ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:md_type ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:duration ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:timestep ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:system_size ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:force_field_or_potential ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:thermostat ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:md_type ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:thermostat ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:timestep ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:temperature ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:timestep ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:analysis ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:ensemble ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:duration ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:system_size ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:temperature ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:thermostat ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:ensemble ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:md_type ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:ensemble ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:system_size ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:duration ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:temperature ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:force_field_or_potential ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:analysis ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:force_field_or_potential ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:md_type ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:duration ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:timestep ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:system_size ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:force_field_or_potential ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:thermostat ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:md_type ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:thermostat ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:timestep ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:temperature ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:timestep ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:analysis ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:ensemble ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:duration ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:system_size ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:temperature ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:thermostat ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:ensemble ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:md_type ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:ensemble ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:system_size ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:duration ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:temperature ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:force_field_or_potential ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:analysis ] ;
    skos:inScheme alchem:computation .

alchem:MlMetric a owl:Class ;
    rdfs:label "MlMetric" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:note ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:target ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:split ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:value ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:note ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:note ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:metric ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:DataSplit ;
            owl:onProperty alchem:split ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:target ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:split ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MetricKind ;
            owl:onProperty alchem:metric ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:metric ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:target ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:value ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:value ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:value ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:value ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:note ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:target ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:split ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:value ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:metric ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:note ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:note ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:DataSplit ;
            owl:onProperty alchem:split ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:target ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:split ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MetricKind ;
            owl:onProperty alchem:metric ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:metric ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:target ] ;
    skos:definition "One reported accuracy of a model, with what it measures and on which data." ;
    skos:inScheme alchem:ai .

alchem:MlSettings a owl:Class ;
    rdfs:label "MlSettings" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:task ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:model_type ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:training_data ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:training_data ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:model_type ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:features ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:features ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:training_data ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:search_space ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:task ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:model_type ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:validation_metric ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:search_space ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:acquisition_or_optimization ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:task ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:acquisition_or_optimization ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:search_space ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:acquisition_or_optimization ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:validation_metric ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:model_type ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:task ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:training_data ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:training_data ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:model_type ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:features ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:features ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:training_data ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:search_space ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:validation_metric ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:task ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:model_type ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:search_space ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:acquisition_or_optimization ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:task ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:acquisition_or_optimization ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:search_space ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:acquisition_or_optimization ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:validation_metric ] ;
    skos:inScheme alchem:computation .

alchem:PI a owl:Class ;
    rdfs:subClassOf alchem:LabAuthor .

alchem:PredictionCheck a owl:Class ;
    rdfs:label "PredictionCheck" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:outcome ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:timing ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationalSetup ;
            owl:onProperty alchem:computations ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:PropertyValue ;
            owl:onProperty alchem:measured_values ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:measured_values ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:CheckTiming ;
            owl:onProperty alchem:timing ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:CheckReference ;
            owl:onProperty alchem:reference ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:reference ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:predicted_values ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:timing ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:CheckOutcome ;
            owl:onProperty alchem:outcome ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:computations ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:outcome ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:PropertyValue ;
            owl:onProperty alchem:predicted_values ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:reference ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:outcome ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:timing ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationalSetup ;
            owl:onProperty alchem:computations ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:PropertyValue ;
            owl:onProperty alchem:measured_values ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:measured_values ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:CheckTiming ;
            owl:onProperty alchem:timing ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:timing ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:CheckReference ;
            owl:onProperty alchem:reference ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:reference ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:predicted_values ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:CheckOutcome ;
            owl:onProperty alchem:outcome ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:PropertyValue ;
            owl:onProperty alchem:predicted_values ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:computations ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:outcome ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:reference ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:materials ] ;
    skos:definition "A prediction of the paper (a computed or model-predicted value, or a predicted trend or candidate) set against a reference — a measurement of this paper, a measurement reported before, or a higher-level calculation (an MLIP against DFT): whether they agree, and why they were compared (timing). A computed value next to a measured one is a check only when the paper compares them." ;
    skos:inScheme alchem:ai .

alchem:ProcessStep a owl:Class ;
    rdfs:label "ProcessStep" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:atmosphere ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:duration ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:other_conditions ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:duration ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:temperature ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:step_type ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:atmosphere ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:integer ;
            owl:onProperty alchem:order ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:inputs ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:step_type ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:inputs ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:order ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:step_type ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:duration ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:temperature ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:other_conditions ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:atmosphere ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:temperature ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:order ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:other_conditions ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:atmosphere ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:duration ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:other_conditions ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:duration ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:temperature ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:step_type ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:atmosphere ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:integer ;
            owl:onProperty alchem:order ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:inputs ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:order ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:step_type ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:inputs ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:step_type ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:other_conditions ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:duration ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:temperature ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:atmosphere ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:temperature ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:other_conditions ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:order ] ;
    skos:inScheme alchem:materials .

<https://w3id.org/alchem/ReferentKind#computational_model> a owl:Class ;
    rdfs:label "computational_model" ;
    rdfs:subClassOf alchem:ReferentKind ;
    skos:definition "one model structure (slab, cluster, supercell)" .

<https://w3id.org/alchem/ReferentKind#design_space> a owl:Class ;
    rdfs:label "design_space" ;
    rdfs:subClassOf alchem:ReferentKind ;
    skos:definition "a space of compositions or configurations searched" .

<https://w3id.org/alchem/ReferentKind#material_kind> a owl:Class ;
    rdfs:label "material_kind" ;
    rdfs:subClassOf alchem:ReferentKind ;
    skos:definition "a material in general (Pt, rutile IrO2), not one sample" .

<https://w3id.org/alchem/ReferentKind#model_ensemble> a owl:Class ;
    rdfs:label "model_ensemble" ;
    rdfs:subClassOf alchem:ReferentKind ;
    skos:definition "a set of model configurations treated together (e.g. 60 arrangements)" .

<https://w3id.org/alchem/ReferentKind#molecule_or_species> a owl:Class ;
    rdfs:label "molecule_or_species" ;
    rdfs:subClassOf alchem:ReferentKind ;
    skos:definition "a molecule, ion or adsorbate" .

<https://w3id.org/alchem/ReferentKind#physical_sample> a owl:Class ;
    rdfs:label "physical_sample" ;
    rdfs:subClassOf alchem:ReferentKind ;
    skos:definition "a material made and measured in the paper" .

<https://w3id.org/alchem/ReferentKind#reference_material> a owl:Class ;
    rdfs:label "reference_material" ;
    rdfs:subClassOf alchem:ReferentKind ;
    skos:definition "a commercial or literature reference (Pt/C, RuO2 benchmark)" .

alchem:ResearchArea a owl:Class ;
    rdfs:label "ResearchArea" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:label ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:label ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:label ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:label ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:label ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:label ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ] ;
    skos:inScheme alchem:bibliographic .

<https://w3id.org/alchem/ReviewStatus#corrected> a owl:Class ;
    rdfs:label "corrected" ;
    rdfs:subClassOf alchem:ReviewStatus ;
    skos:definition "changed by a correction (vocab/corrections.yaml)" .

<https://w3id.org/alchem/ReviewStatus#cross_checked> a owl:Class ;
    rdfs:label "cross_checked" ;
    rdfs:subClassOf alchem:ReviewStatus ;
    skos:definition "a second model agreed (or a third decided)" .

<https://w3id.org/alchem/ReviewStatus#machine_only> a owl:Class ;
    rdfs:label "machine_only" ;
    rdfs:subClassOf alchem:ReviewStatus ;
    skos:definition "extracted, not checked by a second model or a person" .

<https://w3id.org/alchem/ReviewStatus#reviewed_right> a owl:Class ;
    rdfs:label "reviewed_right" ;
    rdfs:subClassOf alchem:ReviewStatus ;
    skos:definition "a person judged it right" .

<https://w3id.org/alchem/ReviewStatus#reviewed_wrong> a owl:Class ;
    rdfs:label "reviewed_wrong" ;
    rdfs:subClassOf alchem:ReviewStatus ;
    skos:definition "a person judged it wrong (kept out of the accepted view)" .

<https://w3id.org/alchem/RunKind#contribution_reading> a owl:Class ;
    rdfs:label "contribution_reading" ;
    rdfs:subClassOf alchem:RunKind .

<https://w3id.org/alchem/RunKind#correction> a owl:Class ;
    rdfs:label "correction" ;
    rdfs:subClassOf alchem:RunKind .

<https://w3id.org/alchem/RunKind#cross_check> a owl:Class ;
    rdfs:label "cross_check" ;
    rdfs:subClassOf alchem:RunKind .

<https://w3id.org/alchem/RunKind#extraction> a owl:Class ;
    rdfs:label "extraction" ;
    rdfs:subClassOf alchem:RunKind .

<https://w3id.org/alchem/RunKind#human_review> a owl:Class ;
    rdfs:label "human_review" ;
    rdfs:subClassOf alchem:RunKind .

<https://w3id.org/alchem/RunKind#identity_decision> a owl:Class ;
    rdfs:label "identity_decision" ;
    rdfs:subClassOf alchem:RunKind .

alchem:SimulationSetup a owl:Class ;
    rdfs:comment "a setup that simulates or predicts (first principles, molecular dynamics, machine learning …)" ;
    rdfs:subClassOf alchem:ComputationalSetup .

alchem:associations a owl:ObjectProperty ;
    rdfs:label "associations" ;
    skos:inScheme alchem:graph .

alchem:concerned_by a owl:ObjectProperty ;
    owl:inverseOf alchem:concerns_sample .

alchem:concerns a owl:ObjectProperty ;
    rdfs:label "concerns" ;
    skos:definition "the paper's material systems it was done on" ;
    skos:inScheme alchem:graph .

alchem:concerns_sample a owl:ObjectProperty ;
    rdfs:comment "a value → the material it is about, directly or through the computational model that stands for it" ;
    rdfs:range alchem:MaterialSystem ;
    owl:propertyChainAxiom ( alchem:material alchem:stands_for ) .

alchem:done_by a owl:ObjectProperty ;
    rdfs:label "done_by" ;
    skos:inScheme alchem:graph .

alchem:experiment a alchem:Origin .

alchem:group_members a owl:ObjectProperty ;
    rdfs:label "group_members" ;
    skos:definition "the authorships of that paper in the group" ;
    skos:inScheme alchem:graph .

alchem:located_in a owl:ObjectProperty ;
    rdfs:domain alchem:Organization ;
    rdfs:range alchem:Country .

alchem:machine_learning_regression a skos:Concept ;
    skos:broadMatch wd:Q2539 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ComputationalMethod> ;
    skos:prefLabel "machine learning regression"@en .

alchem:ml_prediction a alchem:Origin .

alchem:reports a owl:ObjectProperty ;
    rdfs:domain alchem:Paper .

<https://w3id.org/alchem/role/characterization> a skos:Concept,
        prov:Role ;
    rdfs:label "characterization" ;
    rdfs:subClassOf alchem:ContributionRole ;
    skos:broadMatch <https://credit.niso.org/contributor-roles/investigation/> ;
    skos:definition "structural / spectroscopic / microscopic characterisation; broader: investigation",
        "structural, spectroscopic or microscopic characterisation"@en ;
    skos:inScheme <https://w3id.org/alchem/roles/alchem> ;
    skos:prefLabel "Characterization"@en .

<https://w3id.org/alchem/role/computation> a skos:Concept,
        prov:Role ;
    rdfs:label "computation" ;
    rdfs:subClassOf alchem:ContributionRole ;
    skos:broadMatch <https://credit.niso.org/contributor-roles/investigation/> ;
    skos:definition "ran calculations or simulations (DFT, MD, ML …); broader: investigation",
        "ran calculations or simulations (DFT, MD, ML …)"@en ;
    skos:inScheme <https://w3id.org/alchem/roles/alchem> ;
    skos:prefLabel "Computation"@en .

<https://w3id.org/alchem/role/device_testing> a skos:Concept,
        prov:Role ;
    rdfs:label "device_testing" ;
    rdfs:subClassOf alchem:ContributionRole ;
    skos:broadMatch <https://credit.niso.org/contributor-roles/investigation/> ;
    skos:definition "cell, electrolyser or device tests; broader: investigation",
        "cell, electrolyser or device tests"@en ;
    skos:inScheme <https://w3id.org/alchem/roles/alchem> ;
    skos:prefLabel "Device testing"@en .

<https://w3id.org/alchem/role/discussion> a skos:Concept,
        prov:Role ;
    rdfs:label "discussion" ;
    rdfs:subClassOf alchem:ContributionRole ;
    skos:definition "discussed and commented on the results; not writing",
        "discussed and commented on the results (not writing)"@en ;
    skos:inScheme <https://w3id.org/alchem/roles/alchem> ;
    skos:prefLabel "Discussion"@en .

<https://w3id.org/alchem/role/electrochemical_testing> a skos:Concept,
        prov:Role ;
    rdfs:label "electrochemical_testing" ;
    rdfs:subClassOf alchem:ContributionRole ;
    skos:broadMatch <https://credit.niso.org/contributor-roles/investigation/> ;
    skos:definition "half-cell electrochemistry; broader: investigation",
        "half-cell electrochemical measurements"@en ;
    skos:inScheme <https://w3id.org/alchem/roles/alchem> ;
    skos:prefLabel "Electrochemical testing"@en .

<https://w3id.org/alchem/role/experiment> a skos:Concept,
        prov:Role ;
    rdfs:label "experiment" ;
    rdfs:subClassOf alchem:ContributionRole ;
    skos:broadMatch <https://credit.niso.org/contributor-roles/investigation/> ;
    skos:definition "the statement says 'experiment' without saying which; broader: investigation",
        "the statement says 'experiment' without saying which"@en ;
    skos:inScheme <https://w3id.org/alchem/roles/alchem> ;
    skos:prefLabel "Experiment"@en .

<https://w3id.org/alchem/role/sample_design> a skos:Concept,
        prov:Role ;
    rdfs:label "sample_design" ;
    rdfs:subClassOf alchem:ContributionRole ;
    skos:broadMatch <https://credit.niso.org/contributor-roles/methodology/> ;
    skos:definition "designed the samples; broader: methodology",
        "designed the samples"@en ;
    skos:inScheme <https://w3id.org/alchem/roles/alchem> ;
    skos:prefLabel "Sample design"@en .

<https://w3id.org/alchem/role/synthesis> a skos:Concept,
        prov:Role ;
    rdfs:label "synthesis" ;
    rdfs:subClassOf alchem:ContributionRole ;
    skos:broadMatch <https://credit.niso.org/contributor-roles/investigation/> ;
    skos:definition "made the samples; broader: investigation",
        "made the samples"@en ;
    skos:inScheme <https://w3id.org/alchem/roles/alchem> ;
    skos:prefLabel "Synthesis"@en .

alchem:uses_method a owl:ObjectProperty ;
    rdfs:comment "a method the setup uses: the one stated (method) and those the rules add" .

alchem:AttributionBasis a owl:Class ;
    rdfs:label "AttributionBasis" ;
    owl:unionOf ( <https://w3id.org/alchem/AttributionBasis#stated> <https://w3id.org/alchem/AttributionBasis#inferred> ) ;
    skos:inScheme alchem:graph ;
    linkml:permissible_values <https://w3id.org/alchem/AttributionBasis#inferred>,
        <https://w3id.org/alchem/AttributionBasis#stated> .

alchem:AttributionScope a owl:Class ;
    rdfs:label "AttributionScope" ;
    owl:unionOf ( <https://w3id.org/alchem/AttributionScope#activity> <https://w3id.org/alchem/AttributionScope#paper> ) ;
    skos:inScheme alchem:graph ;
    linkml:permissible_values <https://w3id.org/alchem/AttributionScope#activity>,
        <https://w3id.org/alchem/AttributionScope#paper> .

alchem:Characterization a owl:Class ;
    rdfs:label "Characterization" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:observation ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:technique ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:technique ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:observation ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:observation ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:technique ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:observation ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:technique ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:technique ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:observation ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:observation ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:technique ] ;
    skos:definition "An experimental characterisation technique used and what it showed." ;
    skos:inScheme alchem:observation .

<https://w3id.org/alchem/CheckOutcome#agrees> a owl:Class ;
    rdfs:label "agrees" ;
    rdfs:subClassOf alchem:CheckOutcome ;
    skos:definition "the measurement agrees with the prediction within what the paper calls agreement" .

<https://w3id.org/alchem/CheckOutcome#disagrees> a owl:Class ;
    rdfs:label "disagrees" ;
    rdfs:subClassOf alchem:CheckOutcome .

<https://w3id.org/alchem/CheckOutcome#not_tested> a owl:Class ;
    rdfs:label "not_tested" ;
    rdfs:subClassOf alchem:CheckOutcome ;
    skos:definition "a predicted candidate the paper did not make or measure" .

<https://w3id.org/alchem/CheckOutcome#partly_agrees> a owl:Class ;
    rdfs:label "partly_agrees" ;
    rdfs:subClassOf alchem:CheckOutcome .

<https://w3id.org/alchem/CheckOutcome#trend_agrees> a owl:Class ;
    rdfs:label "trend_agrees" ;
    rdfs:subClassOf alchem:CheckOutcome ;
    skos:definition "the ordering or trend agrees, not the numbers" .

<https://w3id.org/alchem/CheckReference#higher_level_calculation> a owl:Class ;
    rdfs:label "higher_level_calculation" ;
    rdfs:subClassOf alchem:CheckReference ;
    skos:definition "DFT or AIMD the model is checked against (an MLIP against DFT)" .

<https://w3id.org/alchem/CheckReference#measurement_reported_before> a owl:Class ;
    rdfs:label "measurement_reported_before" ;
    rdfs:subClassOf alchem:CheckReference ;
    skos:definition "a measurement from earlier literature" .

<https://w3id.org/alchem/CheckReference#measurement_this_paper> a owl:Class ;
    rdfs:label "measurement_this_paper" ;
    rdfs:subClassOf alchem:CheckReference ;
    skos:definition "measured in this paper" .

<https://w3id.org/alchem/CheckTiming#model_validation> a owl:Class ;
    rdfs:label "model_validation" ;
    rdfs:subClassOf alchem:CheckTiming ;
    skos:definition "the model or method is tested against known data (earlier measurements, DFT)" .

<https://w3id.org/alchem/CheckTiming#post_hoc_explanation> a owl:Class ;
    rdfs:label "post_hoc_explanation" ;
    rdfs:subClassOf alchem:CheckTiming ;
    skos:definition "the paper says the calculation was done to explain a result it measured" .

<https://w3id.org/alchem/CheckTiming#prediction_first> a owl:Class ;
    rdfs:label "prediction_first" ;
    rdfs:subClassOf alchem:CheckTiming ;
    skos:definition "the prediction chose what to make or measure, as the paper says" .

<https://w3id.org/alchem/CheckTiming#unclear> a owl:Class ;
    rdfs:label "unclear" ;
    rdfs:subClassOf alchem:CheckTiming .

alchem:Company a owl:Class ;
    rdfs:subClassOf alchem:Organization .

<https://w3id.org/alchem/ComputationExperimentRelation#computation_led> a owl:Class ;
    rdfs:label "computation_led" ;
    rdfs:subClassOf alchem:ComputationExperimentRelation ;
    skos:definition "the paper says the computation chose or guided what was made or measured" .

<https://w3id.org/alchem/ComputationExperimentRelation#computation_only> a owl:Class ;
    rdfs:label "computation_only" ;
    rdfs:subClassOf alchem:ComputationExperimentRelation ;
    skos:definition "no experiment in the paper" .

<https://w3id.org/alchem/ComputationExperimentRelation#supports_experiment> a owl:Class ;
    rdfs:label "supports_experiment" ;
    rdfs:subClassOf alchem:ComputationExperimentRelation ;
    skos:definition "the computation explains or supports the paper's measurements" .

<https://w3id.org/alchem/ComputationExperimentRelation#unclear> a owl:Class ;
    rdfs:label "unclear" ;
    rdfs:subClassOf alchem:ComputationExperimentRelation .

<https://w3id.org/alchem/ComputationPurpose#active_site_identification> a owl:Class ;
    rdfs:label "active_site_identification" ;
    rdfs:subClassOf alchem:ComputationPurpose .

<https://w3id.org/alchem/ComputationPurpose#electronic_structure_explanation> a owl:Class ;
    rdfs:label "electronic_structure_explanation" ;
    rdfs:subClassOf alchem:ComputationPurpose ;
    skos:definition "charge transfer, d-band, DOS, bonding to explain an effect" .

<https://w3id.org/alchem/ComputationPurpose#model_or_method_development> a owl:Class ;
    rdfs:label "model_or_method_development" ;
    rdfs:subClassOf alchem:ComputationPurpose .

<https://w3id.org/alchem/ComputationPurpose#other> a owl:Class ;
    rdfs:label "other" ;
    rdfs:subClassOf alchem:ComputationPurpose .

<https://w3id.org/alchem/ComputationPurpose#property_prediction> a owl:Class ;
    rdfs:label "property_prediction" ;
    rdfs:subClassOf alchem:ComputationPurpose .

<https://w3id.org/alchem/ComputationPurpose#reaction_mechanism> a owl:Class ;
    rdfs:label "reaction_mechanism" ;
    rdfs:subClassOf alchem:ComputationPurpose ;
    skos:definition "pathways, intermediates, barriers, rate-determining steps" .

<https://w3id.org/alchem/ComputationPurpose#screening_or_design> a owl:Class ;
    rdfs:label "screening_or_design" ;
    rdfs:subClassOf alchem:ComputationPurpose ;
    skos:definition "ranking or choosing candidate materials" .

<https://w3id.org/alchem/ComputationPurpose#stability_or_thermodynamics> a owl:Class ;
    rdfs:label "stability_or_thermodynamics" ;
    rdfs:subClassOf alchem:ComputationPurpose ;
    skos:definition "formation, segregation, phase or surface stability" .

<https://w3id.org/alchem/ComputationPurpose#structure_or_spectra_interpretation> a owl:Class ;
    rdfs:label "structure_or_spectra_interpretation" ;
    rdfs:subClassOf alchem:ComputationPurpose ;
    skos:definition "assigning measured structures, XRD, XPS, Raman, IR" .

<https://w3id.org/alchem/ComputationPurpose#transport_or_diffusion> a owl:Class ;
    rdfs:label "transport_or_diffusion" ;
    rdfs:subClassOf alchem:ComputationPurpose .

<https://w3id.org/alchem/ComputationalMethod#active_learning_or_bayesian_optimization> a owl:Class ;
    rdfs:label "active_learning_or_bayesian_optimization" ;
    rdfs:subClassOf alchem:ComputationalMethod .

<https://w3id.org/alchem/ComputationalMethod#aimd> a owl:Class ;
    rdfs:label "aimd" ;
    rdfs:subClassOf alchem:ComputationalMethod .

<https://w3id.org/alchem/ComputationalMethod#classical_md> a owl:Class ;
    rdfs:label "classical_md" ;
    rdfs:subClassOf alchem:ComputationalMethod .

<https://w3id.org/alchem/ComputationalMethod#dft> a owl:Class ;
    rdfs:label "dft" ;
    rdfs:subClassOf alchem:ComputationalMethod .

<https://w3id.org/alchem/ComputationalMethod#finite_element_or_continuum> a owl:Class ;
    rdfs:label "finite_element_or_continuum" ;
    rdfs:subClassOf alchem:ComputationalMethod .

<https://w3id.org/alchem/ComputationalMethod#grand_canonical_dft> a owl:Class ;
    rdfs:label "grand_canonical_dft" ;
    rdfs:subClassOf alchem:ComputationalMethod .

<https://w3id.org/alchem/ComputationalMethod#high_throughput_screening> a owl:Class ;
    rdfs:label "high_throughput_screening" ;
    rdfs:subClassOf alchem:ComputationalMethod .

<https://w3id.org/alchem/ComputationalMethod#machine_learning_regression> a owl:Class ;
    rdfs:label "machine_learning_regression" ;
    rdfs:subClassOf alchem:ComputationalMethod .

<https://w3id.org/alchem/ComputationalMethod#microkinetic_modeling> a owl:Class ;
    rdfs:label "microkinetic_modeling" ;
    rdfs:subClassOf alchem:ComputationalMethod .

<https://w3id.org/alchem/ComputationalMethod#mlip_md> a owl:Class ;
    rdfs:label "mlip_md" ;
    rdfs:subClassOf alchem:ComputationalMethod .

<https://w3id.org/alchem/ComputationalMethod#monte_carlo> a owl:Class ;
    rdfs:label "monte_carlo" ;
    rdfs:subClassOf alchem:ComputationalMethod .

<https://w3id.org/alchem/ComputationalMethod#other> a owl:Class ;
    rdfs:label "other" ;
    rdfs:subClassOf alchem:ComputationalMethod .

<https://w3id.org/alchem/ComputationalMethod#reactive_md> a owl:Class ;
    rdfs:label "reactive_md" ;
    rdfs:subClassOf alchem:ComputationalMethod .

alchem:ComputationalWork a owl:Class ;
    rdfs:subClassOf alchem:Paper .

alchem:Country a owl:Class .

<https://w3id.org/alchem/DataSplit#cross_validation> a owl:Class ;
    rdfs:label "cross_validation" ;
    rdfs:subClassOf alchem:DataSplit .

<https://w3id.org/alchem/DataSplit#out_of_distribution> a owl:Class ;
    rdfs:label "out_of_distribution" ;
    rdfs:subClassOf alchem:DataSplit ;
    skos:definition "structures, compositions or conditions outside the training data" .

<https://w3id.org/alchem/DataSplit#test> a owl:Class ;
    rdfs:label "test" ;
    rdfs:subClassOf alchem:DataSplit .

<https://w3id.org/alchem/DataSplit#training> a owl:Class ;
    rdfs:label "training" ;
    rdfs:subClassOf alchem:DataSplit .

<https://w3id.org/alchem/DataSplit#unclear> a owl:Class ;
    rdfs:label "unclear" ;
    rdfs:subClassOf alchem:DataSplit .

<https://w3id.org/alchem/DataSplit#validation> a owl:Class ;
    rdfs:label "validation" ;
    rdfs:subClassOf alchem:DataSplit .

<https://w3id.org/alchem/DefectType#antisite> a owl:Class,
        skos:Concept ;
    rdfs:label "antisite" ;
    rdfs:subClassOf alchem:DefectType ;
    skos:broadMatch wd:Q898226 ;
    skos:inScheme <https://w3id.org/alchem/vocab/DefectType> ;
    skos:prefLabel "antisite"@en .

<https://w3id.org/alchem/DefectType#dislocation> a owl:Class,
        skos:Concept ;
    rdfs:label "dislocation" ;
    rdfs:subClassOf alchem:DefectType ;
    skos:exactMatch wd:Q737571 ;
    skos:inScheme <https://w3id.org/alchem/vocab/DefectType> ;
    skos:prefLabel "dislocation"@en .

<https://w3id.org/alchem/DefectType#edge_or_step> a owl:Class,
        skos:Concept ;
    rdfs:label "edge_or_step" ;
    rdfs:subClassOf alchem:DefectType ;
    skos:inScheme <https://w3id.org/alchem/vocab/DefectType> ;
    skos:prefLabel "edge or step"@en .

<https://w3id.org/alchem/DefectType#grain_boundary> a owl:Class,
        skos:Concept ;
    rdfs:label "grain_boundary" ;
    rdfs:subClassOf alchem:DefectType ;
    skos:exactMatch wd:Q900515 ;
    skos:inScheme <https://w3id.org/alchem/vocab/DefectType> ;
    skos:prefLabel "grain boundary"@en .

<https://w3id.org/alchem/DefectType#interstitial> a owl:Class,
        skos:Concept ;
    rdfs:label "interstitial" ;
    rdfs:subClassOf alchem:DefectType ;
    skos:exactMatch wd:Q188132 ;
    skos:inScheme <https://w3id.org/alchem/vocab/DefectType> ;
    skos:prefLabel "interstitial"@en .

<https://w3id.org/alchem/DefectType#other> a owl:Class ;
    rdfs:label "other" ;
    rdfs:subClassOf alchem:DefectType .

<https://w3id.org/alchem/DefectType#substitution> a owl:Class,
        skos:Concept ;
    rdfs:label "substitution" ;
    rdfs:subClassOf alchem:DefectType ;
    skos:exactMatch wd:Q111975743 ;
    skos:inScheme <https://w3id.org/alchem/vocab/DefectType> ;
    skos:prefLabel "substitution"@en .

<https://w3id.org/alchem/DefectType#vacancy> a owl:Class,
        skos:Concept ;
    rdfs:label "vacancy" ;
    rdfs:subClassOf alchem:DefectType ;
    skos:exactMatch wd:Q899743 ;
    skos:inScheme <https://w3id.org/alchem/vocab/DefectType> ;
    skos:prefLabel "vacancy"@en .

<https://w3id.org/alchem/EffectDirection#decreases> a owl:Class ;
    rdfs:label "decreases" ;
    rdfs:subClassOf alchem:EffectDirection .

<https://w3id.org/alchem/EffectDirection#destabilizes> a owl:Class ;
    rdfs:label "destabilizes" ;
    rdfs:subClassOf alchem:EffectDirection .

<https://w3id.org/alchem/EffectDirection#enables> a owl:Class ;
    rdfs:label "enables" ;
    rdfs:subClassOf alchem:EffectDirection .

<https://w3id.org/alchem/EffectDirection#increases> a owl:Class ;
    rdfs:label "increases" ;
    rdfs:subClassOf alchem:EffectDirection .

<https://w3id.org/alchem/EffectDirection#no_change> a owl:Class ;
    rdfs:label "no_change" ;
    rdfs:subClassOf alchem:EffectDirection .

<https://w3id.org/alchem/EffectDirection#not_applicable> a owl:Class ;
    rdfs:label "not_applicable" ;
    rdfs:subClassOf alchem:EffectDirection .

<https://w3id.org/alchem/EffectDirection#optimizes> a owl:Class ;
    rdfs:label "optimizes" ;
    rdfs:subClassOf alchem:EffectDirection ;
    skos:definition "moves toward an optimum (e.g. ΔG_H* toward 0)" .

<https://w3id.org/alchem/EffectDirection#stabilizes> a owl:Class ;
    rdfs:label "stabilizes" ;
    rdfs:subClassOf alchem:EffectDirection .

<https://w3id.org/alchem/EffectDirection#suppresses> a owl:Class ;
    rdfs:label "suppresses" ;
    rdfs:subClassOf alchem:EffectDirection .

<https://w3id.org/alchem/Environment#acidic> a owl:Class ;
    rdfs:label "acidic" ;
    rdfs:subClassOf alchem:Environment .

<https://w3id.org/alchem/Environment#alkaline> a owl:Class ;
    rdfs:label "alkaline" ;
    rdfs:subClassOf alchem:Environment .

<https://w3id.org/alchem/Environment#gas_phase> a owl:Class ;
    rdfs:label "gas_phase" ;
    rdfs:subClassOf alchem:Environment .

<https://w3id.org/alchem/Environment#neutral> a owl:Class ;
    rdfs:label "neutral" ;
    rdfs:subClassOf alchem:Environment .

<https://w3id.org/alchem/Environment#non_aqueous> a owl:Class ;
    rdfs:label "non_aqueous" ;
    rdfs:subClassOf alchem:Environment .

<https://w3id.org/alchem/Environment#seawater_or_saline> a owl:Class ;
    rdfs:label "seawater_or_saline" ;
    rdfs:subClassOf alchem:Environment .

<https://w3id.org/alchem/Environment#vacuum_or_solid_state> a owl:Class ;
    rdfs:label "vacuum_or_solid_state" ;
    rdfs:subClassOf alchem:Environment .

alchem:ExperimentalWork a owl:Class ;
    rdfs:subClassOf alchem:Paper .

<https://w3id.org/alchem/FindingType#design_rule> a owl:Class ;
    rdfs:label "design_rule" ;
    rdfs:subClassOf alchem:FindingType .

<https://w3id.org/alchem/FindingType#mechanism> a owl:Class ;
    rdfs:label "mechanism" ;
    rdfs:subClassOf alchem:FindingType .

<https://w3id.org/alchem/FindingType#other> a owl:Class ;
    rdfs:label "other" ;
    rdfs:subClassOf alchem:FindingType .

<https://w3id.org/alchem/FindingType#performance_benchmark> a owl:Class ;
    rdfs:label "performance_benchmark" ;
    rdfs:subClassOf alchem:FindingType .

<https://w3id.org/alchem/FindingType#screening_result> a owl:Class ;
    rdfs:label "screening_result" ;
    rdfs:subClassOf alchem:FindingType .

<https://w3id.org/alchem/FindingType#stability> a owl:Class ;
    rdfs:label "stability" ;
    rdfs:subClassOf alchem:FindingType .

<https://w3id.org/alchem/FindingType#structure_property> a owl:Class ;
    rdfs:label "structure_property" ;
    rdfs:subClassOf alchem:FindingType .

<https://w3id.org/alchem/FindingType#synthesis_outcome> a owl:Class ;
    rdfs:label "synthesis_outcome" ;
    rdfs:subClassOf alchem:FindingType .

alchem:LabAuthor a owl:Class ;
    rdfs:subClassOf alchem:Person ;
    owl:disjointWith alchem:ExternalCoauthor .

<https://w3id.org/alchem/LabRole#advisor> a owl:Class ;
    rdfs:label "advisor" ;
    rdfs:subClassOf alchem:LabRole .

<https://w3id.org/alchem/MaterialClass#carbide> a owl:Class,
        skos:Concept ;
    rdfs:label "carbide" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:exactMatch wd:Q241906 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:prefLabel "carbide"@en .

<https://w3id.org/alchem/MaterialClass#carbon_material> a owl:Class,
        skos:Concept ;
    rdfs:label "carbon_material" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:exactMatch wd:Q137464088 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:prefLabel "carbon material"@en .

<https://w3id.org/alchem/MaterialClass#composite> a owl:Class,
        skos:Concept ;
    rdfs:label "composite" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:exactMatch wd:Q181790 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:prefLabel "composite"@en .

<https://w3id.org/alchem/MaterialClass#high_entropy_alloy> a owl:Class,
        skos:Concept ;
    rdfs:label "high_entropy_alloy" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:exactMatch wd:Q18405127 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:prefLabel "high entropy alloy"@en .

<https://w3id.org/alchem/MaterialClass#layered_double_hydroxide_or_hydroxide> a owl:Class,
        skos:Concept ;
    rdfs:label "layered_double_hydroxide_or_hydroxide" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:narrowMatch wd:Q17078098 ;
    skos:prefLabel "layered double hydroxide or hydroxide"@en .

<https://w3id.org/alchem/MaterialClass#metal_or_alloy> a owl:Class,
        skos:Concept ;
    rdfs:label "metal_or_alloy" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:broadMatch wd:Q214609 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:prefLabel "metal or alloy"@en .

<https://w3id.org/alchem/MaterialClass#molecule_or_adsorbate> a owl:Class,
        skos:Concept ;
    rdfs:label "molecule_or_adsorbate" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:narrowMatch wd:Q113833264 ;
    skos:prefLabel "molecule or adsorbate"@en .

<https://w3id.org/alchem/MaterialClass#nitride> a owl:Class,
        skos:Concept ;
    rdfs:label "nitride" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:exactMatch wd:Q410851 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:prefLabel "nitride"@en .

<https://w3id.org/alchem/MaterialClass#noble_metal> a owl:Class,
        skos:Concept ;
    rdfs:label "noble_metal" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:exactMatch wd:Q585302 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:prefLabel "noble metal"@en .

<https://w3id.org/alchem/MaterialClass#other> a owl:Class ;
    rdfs:label "other" ;
    rdfs:subClassOf alchem:MaterialClass .

<https://w3id.org/alchem/MaterialClass#oxide> a owl:Class,
        skos:Concept ;
    rdfs:label "oxide" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:exactMatch wd:Q50690 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:prefLabel "oxide"@en .

<https://w3id.org/alchem/MaterialClass#perovskite_oxide> a owl:Class,
        skos:Concept ;
    rdfs:label "perovskite_oxide" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:broadMatch wd:Q50690 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:prefLabel "perovskite oxide"@en .

<https://w3id.org/alchem/MaterialClass#phosphide> a owl:Class,
        skos:Concept ;
    rdfs:label "phosphide" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:exactMatch wd:Q411835 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:prefLabel "phosphide"@en .

<https://w3id.org/alchem/MaterialClass#polymer_or_molecular> a owl:Class,
        skos:Concept ;
    rdfs:label "polymer_or_molecular" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:definition "polymers, phthalocyanines, molecular complexes" ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:narrowMatch wd:Q81163 ;
    skos:prefLabel "polymer or molecular"@en .

<https://w3id.org/alchem/MaterialClass#porous_framework> a owl:Class,
        skos:Concept ;
    rdfs:label "porous_framework" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:broadMatch wd:Q3271208 ;
    skos:definition "MOF, COF, zeolite" ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:prefLabel "porous framework"@en .

<https://w3id.org/alchem/MaterialClass#silicon_or_silica> a owl:Class,
        skos:Concept ;
    rdfs:label "silicon_or_silica" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:narrowMatch wd:Q116269 ;
    skos:prefLabel "silicon or silica"@en .

<https://w3id.org/alchem/MaterialClass#single_atom_catalyst> a owl:Class,
        skos:Concept ;
    rdfs:label "single_atom_catalyst" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:broadMatch wd:Q12385831 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:prefLabel "single atom catalyst"@en .

<https://w3id.org/alchem/MaterialClass#sulfide_or_chalcogenide> a owl:Class,
        skos:Concept ;
    rdfs:label "sulfide_or_chalcogenide" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:closeMatch wd:Q898920 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:prefLabel "sulfide or chalcogenide"@en .

<https://w3id.org/alchem/MaterialClass#two_dimensional_material> a owl:Class,
        skos:Concept ;
    rdfs:label "two_dimensional_material" ;
    rdfs:subClassOf alchem:MaterialClass ;
    skos:definition "TMDs, MXenes, graphene-like" ;
    skos:exactMatch wd:Q18378458 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MaterialClass> ;
    skos:prefLabel "two dimensional material"@en .

<https://w3id.org/alchem/MaterialRole#catalyst> a owl:Class ;
    rdfs:label "catalyst" ;
    rdfs:subClassOf alchem:MaterialRole ;
    skos:definition "the paper's main active material or one of its variants" .

<https://w3id.org/alchem/MaterialRole#electrode_or_device_component> a owl:Class ;
    rdfs:label "electrode_or_device_component" ;
    rdfs:subClassOf alchem:MaterialRole .

<https://w3id.org/alchem/MaterialRole#electrolyte_or_medium> a owl:Class ;
    rdfs:label "electrolyte_or_medium" ;
    rdfs:subClassOf alchem:MaterialRole .

<https://w3id.org/alchem/MaterialRole#model_system> a owl:Class ;
    rdfs:label "model_system" ;
    rdfs:subClassOf alchem:MaterialRole ;
    skos:definition "a computational model studied in its own right" .

<https://w3id.org/alchem/MaterialRole#other> a owl:Class ;
    rdfs:label "other" ;
    rdfs:subClassOf alchem:MaterialRole .

<https://w3id.org/alchem/MaterialRole#precursor> a owl:Class ;
    rdfs:label "precursor" ;
    rdfs:subClassOf alchem:MaterialRole .

<https://w3id.org/alchem/MaterialRole#reference> a owl:Class ;
    rdfs:label "reference" ;
    rdfs:subClassOf alchem:MaterialRole ;
    skos:definition "a comparison / benchmark material (e.g. Pt/C, RuO2, pristine)" .

<https://w3id.org/alchem/MaterialRole#support> a owl:Class ;
    rdfs:label "support" ;
    rdfs:subClassOf alchem:MaterialRole .

<https://w3id.org/alchem/MetricKind#F1> a owl:Class ;
    rdfs:label "F1" ;
    rdfs:subClassOf alchem:MetricKind .

<https://w3id.org/alchem/MetricKind#MAE> a owl:Class ;
    rdfs:label "MAE" ;
    rdfs:subClassOf alchem:MetricKind .

<https://w3id.org/alchem/MetricKind#R2> a owl:Class ;
    rdfs:label "R2" ;
    rdfs:subClassOf alchem:MetricKind .

<https://w3id.org/alchem/MetricKind#RMSE> a owl:Class ;
    rdfs:label "RMSE" ;
    rdfs:subClassOf alchem:MetricKind .

<https://w3id.org/alchem/MetricKind#accuracy> a owl:Class ;
    rdfs:label "accuracy" ;
    rdfs:subClassOf alchem:MetricKind .

<https://w3id.org/alchem/MetricKind#other> a owl:Class ;
    rdfs:label "other" ;
    rdfs:subClassOf alchem:MetricKind .

<https://w3id.org/alchem/MetricKind#relative_error> a owl:Class ;
    rdfs:label "relative_error" ;
    rdfs:subClassOf alchem:MetricKind .

<https://w3id.org/alchem/MlFamily#equivariant_or_graph_potential> a owl:Class,
        skos:Concept ;
    rdfs:label "equivariant_or_graph_potential" ;
    rdfs:subClassOf alchem:MlFamily ;
    skos:broadMatch wd:Q120776104 ;
    skos:definition "MACE, NequIP, Allegro, SevenNet, CHGNet, M3GNet, Orb" ;
    skos:inScheme <https://w3id.org/alchem/vocab/MlFamily> ;
    skos:prefLabel "equivariant or graph potential"@en .

<https://w3id.org/alchem/MlFamily#feedforward_neural_network> a owl:Class,
        skos:Concept ;
    rdfs:label "feedforward_neural_network" ;
    rdfs:subClassOf alchem:MlFamily ;
    skos:exactMatch wd:Q5441227 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MlFamily> ;
    skos:prefLabel "feedforward neural network"@en .

<https://w3id.org/alchem/MlFamily#gaussian_process> a owl:Class,
        skos:Concept ;
    rdfs:label "gaussian_process" ;
    rdfs:subClassOf alchem:MlFamily ;
    skos:definition "GPR, including FLARE / SGP force fields" ;
    skos:inScheme <https://w3id.org/alchem/vocab/MlFamily> ;
    skos:narrowMatch wd:Q225926 ;
    skos:prefLabel "gaussian process"@en .

<https://w3id.org/alchem/MlFamily#generative_model> a owl:Class,
        skos:Concept ;
    rdfs:label "generative_model" ;
    rdfs:subClassOf alchem:MlFamily ;
    skos:definition "VAE, diffusion, GAN, sequence generation of materials" ;
    skos:exactMatch wd:Q5532625 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MlFamily> ;
    skos:prefLabel "generative model"@en .

<https://w3id.org/alchem/MlFamily#graph_neural_network> a owl:Class,
        skos:Concept ;
    rdfs:label "graph_neural_network" ;
    rdfs:subClassOf alchem:MlFamily ;
    skos:definition "CGCNN, SchNet, MEGNet, ALIGNN for properties" ;
    skos:exactMatch wd:Q107750691 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MlFamily> ;
    skos:prefLabel "graph neural network"@en .

<https://w3id.org/alchem/MlFamily#linear_or_kernel> a owl:Class,
        skos:Concept ;
    rdfs:label "linear_or_kernel" ;
    rdfs:subClassOf alchem:MlFamily ;
    skos:definition "linear, lasso, ridge, kernel ridge, SVM" ;
    skos:inScheme <https://w3id.org/alchem/vocab/MlFamily> ;
    skos:narrowMatch wd:Q620622 ;
    skos:prefLabel "linear or kernel"@en .

<https://w3id.org/alchem/MlFamily#moment_tensor_potential> a owl:Class,
        skos:Concept ;
    rdfs:label "moment_tensor_potential" ;
    rdfs:subClassOf alchem:MlFamily ;
    skos:broadMatch wd:Q120776104 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MlFamily> ;
    skos:prefLabel "moment tensor potential"@en .

<https://w3id.org/alchem/MlFamily#nearest_neighbor> a owl:Class,
        skos:Concept ;
    rdfs:label "nearest_neighbor" ;
    rdfs:subClassOf alchem:MlFamily ;
    skos:broadMatch wd:Q110688486 ;
    skos:inScheme <https://w3id.org/alchem/vocab/MlFamily> ;
    skos:prefLabel "nearest neighbor"@en .

<https://w3id.org/alchem/MlFamily#neural_network_potential> a owl:Class,
        skos:Concept ;
    rdfs:label "neural_network_potential" ;
    rdfs:subClassOf alchem:MlFamily ;
    skos:broadMatch wd:Q120776104 ;
    skos:definition "Behler–Parrinello / ANI / n2p2 NNPs, DeePMD" ;
    skos:inScheme <https://w3id.org/alchem/vocab/MlFamily> ;
    skos:prefLabel "neural network potential"@en .

<https://w3id.org/alchem/MlFamily#other> a owl:Class ;
    rdfs:label "other" ;
    rdfs:subClassOf alchem:MlFamily .

<https://w3id.org/alchem/MlFamily#transformer_or_language_model> a owl:Class,
        skos:Concept ;
    rdfs:label "transformer_or_language_model" ;
    rdfs:subClassOf alchem:MlFamily ;
    skos:definition "CrabNet, LLMs, SentenceBERT" ;
    skos:inScheme <https://w3id.org/alchem/vocab/MlFamily> ;
    skos:narrowMatch wd:Q85810444 ;
    skos:prefLabel "transformer or language model"@en .

<https://w3id.org/alchem/MlFamily#tree_ensemble> a owl:Class,
        skos:Concept ;
    rdfs:label "tree_ensemble" ;
    rdfs:subClassOf alchem:MlFamily ;
    skos:broadMatch wd:Q2539 ;
    skos:definition "random forest, gradient boosting, XGBoost" ;
    skos:inScheme <https://w3id.org/alchem/vocab/MlFamily> ;
    skos:prefLabel "tree ensemble"@en .

<https://w3id.org/alchem/MlRole#candidate_generation> a owl:Class ;
    rdfs:label "candidate_generation" ;
    rdfs:subClassOf alchem:MlRole ;
    skos:definition "proposes new compositions or structures" .

<https://w3id.org/alchem/MlRole#classification> a owl:Class ;
    rdfs:label "classification" ;
    rdfs:subClassOf alchem:MlRole .

<https://w3id.org/alchem/MlRole#interatomic_potential> a owl:Class ;
    rdfs:label "interatomic_potential" ;
    rdfs:subClassOf alchem:MlRole ;
    skos:definition "energies and forces for MD or relaxations" .

<https://w3id.org/alchem/MlRole#optimization_or_active_learning> a owl:Class ;
    rdfs:label "optimization_or_active_learning" ;
    rdfs:subClassOf alchem:MlRole ;
    skos:definition "chooses what to compute or test next" .

<https://w3id.org/alchem/MlRole#other> a owl:Class ;
    rdfs:label "other" ;
    rdfs:subClassOf alchem:MlRole .

<https://w3id.org/alchem/MlRole#property_surrogate> a owl:Class ;
    rdfs:label "property_surrogate" ;
    rdfs:subClassOf alchem:MlRole ;
    skos:definition "predicts a property in place of a calculation or measurement" .

<https://w3id.org/alchem/MlRole#representation> a owl:Class ;
    rdfs:label "representation" ;
    rdfs:subClassOf alchem:MlRole ;
    skos:definition "provides features or embeddings to another model" .

alchem:Project a owl:Class ;
    rdfs:label "Project" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:end ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:number ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:start ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:number ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:start ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:end ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:start ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:end ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:funder ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:funder ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:funder ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:number ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:start ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:funder ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:funder ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:number ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:end ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:number ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:start ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:number ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:start ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:end ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:end ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:funder ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        schema1:ResearchProject ;
    skos:inScheme alchem:bibliographic .

<https://w3id.org/alchem/ReactionType#CER> a owl:Class,
        skos:Concept ;
    rdfs:label "CER" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:broadMatch wd:Q120892494 ;
    skos:definition "chlorine evolution" ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "CER"@en .

<https://w3id.org/alchem/ReactionType#CO2RR> a owl:Class,
        skos:Concept ;
    rdfs:label "CO2RR" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:exactMatch wd:Q5357976 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "CO2RR"@en .

<https://w3id.org/alchem/ReactionType#H2O2_production> a owl:Class,
        skos:Concept ;
    rdfs:label "H2O2_production" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:broadMatch wd:Q273499 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "H2O2 production"@en .

<https://w3id.org/alchem/ReactionType#HER> a owl:Class,
        skos:Concept ;
    rdfs:label "HER" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:exactMatch wd:Q100318694 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "HER"@en .

<https://w3id.org/alchem/ReactionType#NO3RR> a owl:Class,
        skos:Concept ;
    rdfs:label "NO3RR" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "NO3RR"@en .

<https://w3id.org/alchem/ReactionType#NRR> a owl:Class,
        skos:Concept ;
    rdfs:label "NRR" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "NRR"@en .

<https://w3id.org/alchem/ReactionType#OER> a owl:Class,
        skos:Concept ;
    rdfs:label "OER" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:broadMatch wd:Q4147614 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "OER"@en .

<https://w3id.org/alchem/ReactionType#ORR> a owl:Class,
        skos:Concept ;
    rdfs:label "ORR" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:exactMatch wd:Q106750579 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "ORR"@en .

<https://w3id.org/alchem/ReactionType#adsorption_or_separation> a owl:Class,
        skos:Concept ;
    rdfs:label "adsorption_or_separation" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:narrowMatch wd:Q898987 ;
    skos:prefLabel "adsorption or separation"@en .

<https://w3id.org/alchem/ReactionType#biomass_conversion> a owl:Class,
        skos:Concept ;
    rdfs:label "biomass_conversion" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:exactMatch wd:Q97380387 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "biomass conversion"@en .

<https://w3id.org/alchem/ReactionType#corrosion> a owl:Class,
        skos:Concept ;
    rdfs:label "corrosion" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:exactMatch wd:Q137056 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "corrosion"@en .

<https://w3id.org/alchem/ReactionType#dry_reforming> a owl:Class,
        skos:Concept ;
    rdfs:label "dry_reforming" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "dry reforming"@en .

<https://w3id.org/alchem/ReactionType#li_or_na_ion_battery> a owl:Class,
        skos:Concept ;
    rdfs:label "li_or_na_ion_battery" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:narrowMatch wd:Q2822895 ;
    skos:prefLabel "li or na ion battery"@en .

<https://w3id.org/alchem/ReactionType#metal_air_or_metal_CO2_battery> a owl:Class,
        skos:Concept ;
    rdfs:label "metal_air_or_metal_CO2_battery" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:narrowMatch wd:Q2891821 ;
    skos:prefLabel "metal air or metal CO2 battery"@en .

<https://w3id.org/alchem/ReactionType#other> a owl:Class ;
    rdfs:label "other" ;
    rdfs:subClassOf alchem:ReactionType .

<https://w3id.org/alchem/ReactionType#overall_water_splitting> a owl:Class,
        skos:Concept ;
    rdfs:label "overall_water_splitting" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:exactMatch wd:Q2697332 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "overall water splitting"@en .

<https://w3id.org/alchem/ReactionType#oxidation> a owl:Class,
        skos:Concept ;
    rdfs:label "oxidation" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:exactMatch wd:Q1786087 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "oxidation"@en .

<https://w3id.org/alchem/ReactionType#photoelectrochemical> a owl:Class,
        skos:Concept ;
    rdfs:label "photoelectrochemical" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "photoelectrochemical"@en .

<https://w3id.org/alchem/ReactionType#post_cmp_cleaning> a owl:Class,
        skos:Concept ;
    rdfs:label "post_cmp_cleaning" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "post cmp cleaning"@en .

<https://w3id.org/alchem/ReactionType#seawater_electrolysis> a owl:Class,
        skos:Concept ;
    rdfs:label "seawater_electrolysis" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:broadMatch wd:Q903456 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "seawater electrolysis"@en .

<https://w3id.org/alchem/ReactionType#thermal_catalysis> a owl:Class,
        skos:Concept ;
    rdfs:label "thermal_catalysis" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:broadMatch wd:Q82264 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "thermal catalysis"@en .

<https://w3id.org/alchem/ReactionType#thin_film_growth> a owl:Class,
        skos:Concept ;
    rdfs:label "thin_film_growth" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:closeMatch wd:Q1758673 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "thin film growth"@en .

<https://w3id.org/alchem/ReactionType#zinc_battery> a owl:Class,
        skos:Concept ;
    rdfs:label "zinc_battery" ;
    rdfs:subClassOf alchem:ReactionType ;
    skos:broadMatch wd:Q267298 ;
    skos:inScheme <https://w3id.org/alchem/vocab/ReactionType> ;
    skos:prefLabel "zinc battery"@en .

alchem:ResearchInstitute a owl:Class ;
    rdfs:subClassOf alchem:Organization .

<https://w3id.org/alchem/StrategyType#alloying_or_high_entropy> a owl:Class ;
    rdfs:label "alloying_or_high_entropy" ;
    rdfs:subClassOf alchem:StrategyType .

<https://w3id.org/alchem/StrategyType#anion_engineering> a owl:Class ;
    rdfs:label "anion_engineering" ;
    rdfs:subClassOf alchem:StrategyType ;
    skos:definition "anion exchange / dual-anion (P, S, N, O, Se …)" .

<https://w3id.org/alchem/StrategyType#cation_substitution> a owl:Class ;
    rdfs:label "cation_substitution" ;
    rdfs:subClassOf alchem:StrategyType .

<https://w3id.org/alchem/StrategyType#composition_optimization> a owl:Class ;
    rdfs:label "composition_optimization" ;
    rdfs:subClassOf alchem:StrategyType ;
    skos:definition "screening / optimisation of composition, e.g. by active learning" .

<https://w3id.org/alchem/StrategyType#electrolyte_or_environment_engineering> a owl:Class ;
    rdfs:label "electrolyte_or_environment_engineering" ;
    rdfs:subClassOf alchem:StrategyType .

<https://w3id.org/alchem/StrategyType#facet_or_morphology_control> a owl:Class ;
    rdfs:label "facet_or_morphology_control" ;
    rdfs:subClassOf alchem:StrategyType .

<https://w3id.org/alchem/StrategyType#heteroatom_doping> a owl:Class ;
    rdfs:label "heteroatom_doping" ;
    rdfs:subClassOf alchem:StrategyType .

<https://w3id.org/alchem/StrategyType#heterointerface_construction> a owl:Class ;
    rdfs:label "heterointerface_construction" ;
    rdfs:subClassOf alchem:StrategyType .

<https://w3id.org/alchem/StrategyType#other> a owl:Class ;
    rdfs:label "other" ;
    rdfs:subClassOf alchem:StrategyType .

<https://w3id.org/alchem/StrategyType#phase_engineering> a owl:Class ;
    rdfs:label "phase_engineering" ;
    rdfs:subClassOf alchem:StrategyType .

<https://w3id.org/alchem/StrategyType#single_atom_dispersion> a owl:Class ;
    rdfs:label "single_atom_dispersion" ;
    rdfs:subClassOf alchem:StrategyType .

<https://w3id.org/alchem/StrategyType#strain_engineering> a owl:Class ;
    rdfs:label "strain_engineering" ;
    rdfs:subClassOf alchem:StrategyType .

<https://w3id.org/alchem/StrategyType#support_interaction> a owl:Class ;
    rdfs:label "support_interaction" ;
    rdfs:subClassOf alchem:StrategyType .

<https://w3id.org/alchem/StrategyType#surface_functionalization> a owl:Class ;
    rdfs:label "surface_functionalization" ;
    rdfs:subClassOf alchem:StrategyType .

<https://w3id.org/alchem/StrategyType#surface_reconstruction> a owl:Class ;
    rdfs:label "surface_reconstruction" ;
    rdfs:subClassOf alchem:StrategyType .

<https://w3id.org/alchem/StrategyType#vacancy_engineering> a owl:Class ;
    rdfs:label "vacancy_engineering" ;
    rdfs:subClassOf alchem:StrategyType .

alchem:University a owl:Class ;
    rdfs:subClassOf alchem:Organization .

alchem:agent a owl:ObjectProperty ;
    rdfs:label "agent" ;
    skos:inScheme alchem:graph .

alchem:attribution a owl:ObjectProperty ;
    rdfs:label "attribution" ;
    skos:inScheme alchem:graph .

alchem:code_version a owl:DatatypeProperty ;
    rdfs:label "code_version" ;
    skos:definition "git commit of alchem-kg" ;
    skos:inScheme alchem:graph .

alchem:effort a owl:DatatypeProperty ;
    rdfs:label "effort" ;
    skos:inScheme alchem:graph .

alchem:ended a owl:DatatypeProperty ;
    rdfs:label "ended" ;
    skos:definition "date, YYYY-MM-DD" ;
    skos:inScheme alchem:graph .

alchem:group_institution a owl:ObjectProperty ;
    rdfs:label "group_institution" ;
    skos:definition "for a partner group: the institution printed first for its authors" ;
    skos:inScheme alchem:graph .

alchem:model a owl:DatatypeProperty ;
    rdfs:label "model" ;
    skos:definition "e.g. gpt-6.1-sol" ;
    skos:inScheme alchem:graph .

alchem:phase a owl:DatatypeProperty ;
    rdfs:label "phase" ;
    skos:inScheme alchem:graph .

alchem:referent_kind a owl:ObjectProperty ;
    rdfs:label "referent_kind" ;
    rdfs:domain alchem:MaterialSystem ;
    rdfs:range alchem:ReferentKind ;
    skos:definition "what kind of thing the paper's material system is" ;
    skos:inScheme alchem:graph .

alchem:run_kind a owl:ObjectProperty ;
    rdfs:label "run_kind" ;
    skos:inScheme alchem:graph .

alchem:scope a owl:ObjectProperty ;
    rdfs:label "scope" ;
    skos:inScheme alchem:graph .

alchem:source a owl:DatatypeProperty ;
    rdfs:label "source" ;
    skos:definition "the documents read, e.g. Final MS + SI PDF" ;
    skos:inScheme alchem:graph .

alchem:uses_process a owl:ObjectProperty ;
    rdfs:label "uses_process" ;
    skos:definition "for a synthesis: the process record" ;
    skos:inScheme alchem:graph .

alchem:uses_setup a owl:ObjectProperty ;
    rdfs:label "uses_setup" ;
    skos:definition "for a computation: the setup it ran" ;
    skos:inScheme alchem:graph .

alchem:AttributionStatus a owl:Class ;
    rdfs:label "AttributionStatus" ;
    owl:unionOf ( <https://w3id.org/alchem/AttributionStatus#stated> <https://w3id.org/alchem/AttributionStatus#paper_level_only> <https://w3id.org/alchem/AttributionStatus#unknown> ) ;
    skos:inScheme alchem:graph ;
    linkml:permissible_values <https://w3id.org/alchem/AttributionStatus#paper_level_only>,
        <https://w3id.org/alchem/AttributionStatus#stated>,
        <https://w3id.org/alchem/AttributionStatus#unknown> .

alchem:Concept a owl:Class ;
    rdfs:label "Concept" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:broader ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:label ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Concept ;
            owl:onProperty alchem:broader ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:label ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:kind ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:kind ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:kind ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:label ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:kind ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:kind ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:label ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:broader ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Concept ;
            owl:onProperty alchem:broader ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:label ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:label ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:kind ] ;
    skos:exactMatch skos:Concept ;
    skos:inScheme alchem:bibliographic .

<https://w3id.org/alchem/DocumentKind#main_text> a owl:Class ;
    rdfs:label "main_text" ;
    rdfs:subClassOf alchem:DocumentKind ;
    skos:definition "the article (MS)" .

<https://w3id.org/alchem/DocumentKind#supporting_information> a owl:Class ;
    rdfs:label "supporting_information" ;
    rdfs:subClassOf alchem:DocumentKind ;
    skos:definition "the SI" .

alchem:Finding a owl:Class ;
    rdfs:label "Finding" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom alchem:EffectDirection ;
            owl:onProperty alchem:effect ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:properties ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:effect ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:strategies ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:effect ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:finding_type ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:mechanism ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:FindingType ;
            owl:onProperty alchem:finding_type ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ReactionStudy ;
            owl:onProperty alchem:reactions ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:mechanism ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:supported_by ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:finding_type ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:mechanism ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:DesignStrategy ;
            owl:onProperty alchem:strategies ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:PropertyValue ;
            owl:onProperty alchem:properties ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Origin ;
            owl:onProperty alchem:supported_by ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:reactions ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:EffectDirection ;
            owl:onProperty alchem:effect ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:properties ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:effect ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:strategies ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:effect ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:finding_type ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:mechanism ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:FindingType ;
            owl:onProperty alchem:finding_type ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ReactionStudy ;
            owl:onProperty alchem:reactions ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:statement ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:mechanism ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:supported_by ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:finding_type ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:mechanism ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:DesignStrategy ;
            owl:onProperty alchem:strategies ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:PropertyValue ;
            owl:onProperty alchem:properties ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Origin ;
            owl:onProperty alchem:supported_by ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:reactions ] ;
    skos:definition "A claim of the paper, as specific as the paper supports: which strategy on which material changes which property through which mechanism. Benchmarks (\"outperforms Pt/C\"), design rules and screening results are findings too." ;
    skos:inScheme alchem:observation .

<https://w3id.org/alchem/LabRole#alumni> a owl:Class ;
    rdfs:label "alumni" ;
    rdfs:subClassOf alchem:LabRole .

<https://w3id.org/alchem/LabRole#external> a owl:Class ;
    rdfs:label "external" ;
    rdfs:subClassOf alchem:LabRole .

<https://w3id.org/alchem/LabRole#member> a owl:Class ;
    rdfs:label "member" ;
    rdfs:subClassOf alchem:LabRole .

<https://w3id.org/alchem/LabRole#pi> a owl:Class ;
    rdfs:label "pi" ;
    rdfs:subClassOf alchem:LabRole .

alchem:MlModel a owl:Class ;
    rdfs:label "MlModel" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:family ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:role ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:role ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:target ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:training_set_size ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:training_data_source ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:foundation_model ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:implementation ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:target ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:implementation ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:training_set_size_text ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MlFamily ;
            owl:onProperty alchem:family ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:integer ;
            owl:onProperty alchem:training_set_size ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:target ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationalSetup ;
            owl:onProperty alchem:computation ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:computation ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:training_data_level ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:training_data_level ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MlRole ;
            owl:onProperty alchem:role ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:training_set_size_text ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:family ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MlMetric ;
            owl:onProperty alchem:metrics ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:training_data_source ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:training_set_size ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:training_data_source ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:implementation ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:foundation_model ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:foundation_model ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:metrics ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:training_data_level ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:training_set_size_text ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:computation ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:computation ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:family ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:role ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:role ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:target ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:training_set_size ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:training_data_source ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:foundation_model ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:implementation ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:target ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:implementation ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:training_set_size_text ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MlFamily ;
            owl:onProperty alchem:family ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:integer ;
            owl:onProperty alchem:training_set_size ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:target ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationalSetup ;
            owl:onProperty alchem:computation ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:training_data_level ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:computation ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:training_data_level ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MlRole ;
            owl:onProperty alchem:role ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MlMetric ;
            owl:onProperty alchem:metrics ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:training_data_source ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:training_set_size_text ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:family ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:training_set_size ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:training_data_source ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:implementation ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:foundation_model ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:foundation_model ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:metrics ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:training_data_level ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:training_set_size_text ] ;
    skos:definition "One machine-learning model of the paper (an interatomic potential, a property surrogate, a generative or language model, the model inside an active-learning or Bayesian-optimisation loop), tied to the computation it belongs to." ;
    skos:inScheme alchem:ai .

<https://w3id.org/alchem/OrgKind#company> a owl:Class ;
    rdfs:label "company" ;
    rdfs:subClassOf alchem:OrgKind .

<https://w3id.org/alchem/OrgKind#institute> a owl:Class ;
    rdfs:label "institute" ;
    rdfs:subClassOf alchem:OrgKind ;
    skos:definition "a research institute (KIST, KIER, IBS …)" .

<https://w3id.org/alchem/OrgKind#university> a owl:Class ;
    rdfs:label "university" ;
    rdfs:subClassOf alchem:OrgKind .

<https://w3id.org/alchem/Origin#computation> a owl:Class ;
    rdfs:label "computation" ;
    rdfs:subClassOf alchem:Origin .

<https://w3id.org/alchem/Origin#experiment> a owl:Class ;
    rdfs:label "experiment" ;
    rdfs:subClassOf alchem:Origin .

<https://w3id.org/alchem/Origin#literature> a owl:Class ;
    rdfs:label "literature" ;
    rdfs:subClassOf alchem:Origin ;
    skos:definition "quoted from another paper for comparison" .

<https://w3id.org/alchem/Origin#ml_prediction> a owl:Class ;
    rdfs:label "ml_prediction" ;
    rdfs:subClassOf alchem:Origin .

alchem:active_sites a owl:DatatypeProperty ;
    rdfs:label "active_sites" ;
    skos:definition "e.g. 'Mo site next to S vacancy', 'Fe–O–W bridge'" ;
    skos:inScheme alchem:observation .

alchem:analysis a owl:DatatypeProperty ;
    rdfs:label "analysis" ;
    skos:definition "e.g. Green-Kubo thermal conductivity, MSD diffusion, RDF" ;
    skos:inScheme alchem:computation .

alchem:broader a owl:ObjectProperty ;
    rdfs:label "broader" ;
    skos:inScheme alchem:bibliographic .

alchem:characterizations a owl:ObjectProperty ;
    rdfs:label "characterizations" ;
    skos:inScheme alchem:extraction .

alchem:charge_analysis a owl:DatatypeProperty ;
    rdfs:label "charge_analysis" ;
    skos:definition "charge and electronic-structure analyses, e.g. Bader or Mulliken charges, COHP / ICOHP, charge density difference, DOS / PDOS, d-band center" ;
    skos:inScheme alchem:computation .

alchem:cites a owl:ObjectProperty ;
    rdfs:label "cites" ;
    skos:inScheme alchem:bibliographic .

alchem:composition a owl:ObjectProperty ;
    rdfs:label "composition" ;
    skos:inScheme alchem:materials .

alchem:concepts a owl:ObjectProperty ;
    rdfs:label "concepts" ;
    skos:definition "the site's Research Map concepts" ;
    skos:inScheme alchem:bibliographic .

alchem:conditions a owl:ObjectProperty ;
    rdfs:label "conditions" ;
    skos:inScheme alchem:observation .

alchem:corrections a owl:DatatypeProperty ;
    rdfs:label "corrections" ;
    skos:definition "corrections added to energies, e.g. 'ZPE and TΔS from vibrational frequencies at 298 K', 'O2 overbinding correction', 'solvation −0.3 eV for OH* and OOH*', 'Hubbard U on Ni 6.6 eV'" ;
    skos:inScheme alchem:dft .

alchem:defects a owl:ObjectProperty ;
    rdfs:label "defects" ;
    skos:inScheme alchem:materials .

alchem:dft_energetics a owl:ObjectProperty ;
    rdfs:label "dft_energetics" ;
    skos:inScheme alchem:extraction .

alchem:dopants a owl:ObjectProperty ;
    rdfs:label "dopants" ;
    skos:inScheme alchem:materials .

alchem:energy_definitions a owl:DatatypeProperty ;
    rdfs:label "energy_definitions" ;
    skos:definition "the formulas the paper gives for its energies, e.g. 'ΔE_ads = E(slab+H) − E(slab) − ½E(H2)', 'E_vac = E(defect) − E(pristine) + μO'" ;
    skos:inScheme alchem:dft .

alchem:external_ids a owl:DatatypeProperty ;
    rdfs:label "external_ids" ;
    skos:definition "e.g. 'mp-19009', 'oqmd:…', 'CAS:…', SMILES or InChI for molecules" ;
    skos:inScheme alchem:materials .

alchem:features a owl:DatatypeProperty ;
    rdfs:label "features" ;
    skos:inScheme alchem:computation .

alchem:findings a owl:ObjectProperty ;
    rdfs:label "findings" ;
    skos:inScheme alchem:extraction .

alchem:funded_by a owl:ObjectProperty ;
    rdfs:label "funded_by" ;
    skos:inScheme alchem:bibliographic .

alchem:hubbard_u a owl:ObjectProperty ;
    rdfs:label "hubbard_u" ;
    skos:inScheme alchem:computation .

alchem:inputs a owl:DatatypeProperty ;
    rdfs:label "inputs" ;
    skos:definition "precursors, reagents, substrates with amounts as written" ;
    skos:inScheme alchem:materials .

alchem:intermediates a owl:DatatypeProperty ;
    rdfs:label "intermediates" ;
    skos:definition "e.g. *H, *OH, *O, *OOH, Li2CO3" ;
    skos:inScheme alchem:observation .

alchem:issn a owl:DatatypeProperty ;
    rdfs:label "issn" ;
    skos:inScheme alchem:bibliographic .

alchem:measured_values a owl:ObjectProperty ;
    rdfs:label "measured_values" ;
    skos:definition "ids (V…) of the reference values (measured, or of the higher-level calculation)" ;
    skos:inScheme alchem:ai .

alchem:metrics a owl:ObjectProperty ;
    rdfs:label "metrics" ;
    skos:inScheme alchem:ai .

alchem:ml_models a owl:ObjectProperty ;
    rdfs:label "ml_models" ;
    skos:inScheme alchem:extraction .

alchem:model_systems a owl:ObjectProperty ;
    rdfs:label "model_systems" ;
    rdfs:domain alchem:ComputationalSetup ;
    rdfs:range alchem:MaterialSystem ;
    skos:definition "ids of the model systems computed" ;
    skos:inScheme alchem:computation .

alchem:predicted_values a owl:ObjectProperty ;
    rdfs:label "predicted_values" ;
    skos:definition "ids (V…) of the computed or predicted values" ;
    skos:inScheme alchem:ai .

alchem:prediction_checks a owl:ObjectProperty ;
    rdfs:label "prediction_checks" ;
    skos:inScheme alchem:extraction .

alchem:purposes a owl:ObjectProperty ;
    rdfs:label "purposes" ;
    skos:inScheme alchem:dft .

alchem:reference_states a owl:DatatypeProperty ;
    rdfs:label "reference_states" ;
    skos:definition "what each element or species is referenced to, as written, e.g. 'H: ½ H2(g)', 'O: H2O(g) − H2(g)', 'μO: ½ E(O2), O-rich limit', 'Li: bcc Li metal'" ;
    skos:inScheme alchem:dft .

alchem:research_areas a owl:ObjectProperty ;
    rdfs:label "research_areas" ;
    skos:inScheme alchem:bibliographic .

alchem:result a owl:ObjectProperty ;
    rdfs:label "result" ;
    rdfs:domain alchem:DesignStrategy ;
    rdfs:range alchem:MaterialSystem ;
    skos:definition "ids of the resulting systems" ;
    skos:inScheme alchem:materials .

alchem:software a owl:DatatypeProperty ;
    rdfs:label "software" ;
    skos:definition "codes with versions, e.g. 'VASP 6.3', 'LAMMPS', 'pymatgen', 'scikit-learn'" ;
    skos:inScheme alchem:computation .

alchem:steps a owl:ObjectProperty ;
    rdfs:label "steps" ;
    skos:inScheme alchem:materials .

alchem:supported_by a owl:ObjectProperty ;
    rdfs:label "supported_by" ;
    skos:inScheme alchem:observation .

alchem:syntheses a owl:ObjectProperty ;
    rdfs:label "syntheses" ;
    skos:inScheme alchem:extraction .

alchem:validation_metric a owl:ObjectProperty ;
    rdfs:label "validation_metric" ;
    skos:inScheme alchem:computation .

alchem:CheckReference a owl:Class ;
    rdfs:label "CheckReference" ;
    owl:unionOf ( <https://w3id.org/alchem/CheckReference#measurement_this_paper> <https://w3id.org/alchem/CheckReference#measurement_reported_before> <https://w3id.org/alchem/CheckReference#higher_level_calculation> ),
        ( <https://w3id.org/alchem/CheckReference#measurement_this_paper> <https://w3id.org/alchem/CheckReference#measurement_reported_before> <https://w3id.org/alchem/CheckReference#higher_level_calculation> ) ;
    skos:inScheme alchem:ai ;
    linkml:permissible_values <https://w3id.org/alchem/CheckReference#higher_level_calculation>,
        <https://w3id.org/alchem/CheckReference#measurement_reported_before>,
        <https://w3id.org/alchem/CheckReference#measurement_this_paper> .

alchem:DocumentKind a owl:Class ;
    rdfs:label "DocumentKind" ;
    owl:unionOf ( <https://w3id.org/alchem/DocumentKind#main_text> <https://w3id.org/alchem/DocumentKind#supporting_information> ),
        ( <https://w3id.org/alchem/DocumentKind#main_text> <https://w3id.org/alchem/DocumentKind#supporting_information> ),
        ( <https://w3id.org/alchem/DocumentKind#main_text> <https://w3id.org/alchem/DocumentKind#supporting_information> ) ;
    skos:inScheme alchem:core ;
    linkml:permissible_values <https://w3id.org/alchem/DocumentKind#main_text>,
        <https://w3id.org/alchem/DocumentKind#supporting_information> .

alchem:OrgKind a owl:Class ;
    rdfs:label "OrgKind" ;
    owl:unionOf ( <https://w3id.org/alchem/OrgKind#university> <https://w3id.org/alchem/OrgKind#institute> <https://w3id.org/alchem/OrgKind#company> ),
        ( <https://w3id.org/alchem/OrgKind#university> <https://w3id.org/alchem/OrgKind#institute> <https://w3id.org/alchem/OrgKind#company> ) ;
    skos:inScheme alchem:bibliographic ;
    linkml:permissible_values <https://w3id.org/alchem/OrgKind#company>,
        <https://w3id.org/alchem/OrgKind#institute>,
        <https://w3id.org/alchem/OrgKind#university> .

alchem:PartnerPaper a owl:Class ;
    rdfs:comment "written with a co-author outside the lab" ;
    rdfs:subClassOf alchem:Paper ;
    owl:equivalentClass [ a owl:Restriction ;
            owl:onProperty alchem:authorships ;
            owl:someValuesFrom alchem:PartnerAuthorship ] .

alchem:SynthesisProcess a owl:Class ;
    rdfs:label "SynthesisProcess" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:product ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:steps ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:product ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ProcessStep ;
            owl:onProperty alchem:steps ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:product ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:product ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:steps ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:product ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ProcessStep ;
            owl:onProperty alchem:steps ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:product ] ;
    skos:definition "How a material was made, step by step, as reported (usually in Experimental / SI)." ;
    skos:inScheme alchem:materials .

alchem:applied_to a owl:ObjectProperty ;
    rdfs:label "applied_to" ;
    rdfs:domain alchem:DesignStrategy ;
    rdfs:range alchem:MaterialSystem ;
    skos:definition "ids of the starting systems" ;
    skos:inScheme alchem:materials .

alchem:components a owl:IrreflexiveProperty,
        owl:ObjectProperty ;
    rdfs:label "components" ;
    rdfs:domain alchem:MaterialSystem ;
    rdfs:range alchem:MaterialSystem ;
    rdfs:subPropertyOf alchem:has_part ;
    skos:definition "ids of the components of a composite or heterostructure" ;
    skos:inScheme alchem:materials .

alchem:stands_for a owl:ObjectProperty ;
    rdfs:comment "what a model stands for (as stated; a property of its own so later rules can add to it)" .

<https://credit.niso.org/contributor-roles/investigation/> a skos:Concept,
        prov:Role ;
    skos:inScheme <https://w3id.org/alchem/roles/credit> ;
    skos:prefLabel "Investigation"@en .

alchem:Activity a owl:Class ;
    rdfs:label "Activity" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:uses_process ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:uses_setup ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:attribution ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:activity_kind ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:SynthesisProcess ;
            owl:onProperty alchem:uses_process ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ActivityKind ;
            owl:onProperty alchem:activity_kind ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:concerns ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationalSetup ;
            owl:onProperty alchem:uses_setup ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Association ;
            owl:onProperty alchem:associations ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:activity_kind ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:concerns ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:AttributionStatus ;
            owl:onProperty alchem:attribution ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:uses_setup ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:attribution ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:associations ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:uses_process ],
        prov:Activity ;
    skos:definition "One scientific activity the paper reports: a computation (the running of a ComputationalSetup), a synthesis, a characterisation, an electrochemical or device test. Its performers are the persons the paper names for it." ;
    skos:exactMatch prov:Activity ;
    skos:inScheme alchem:graph .

alchem:CheckTiming a owl:Class ;
    rdfs:label "CheckTiming" ;
    owl:unionOf ( <https://w3id.org/alchem/CheckTiming#prediction_first> <https://w3id.org/alchem/CheckTiming#model_validation> <https://w3id.org/alchem/CheckTiming#post_hoc_explanation> <https://w3id.org/alchem/CheckTiming#unclear> ),
        ( <https://w3id.org/alchem/CheckTiming#prediction_first> <https://w3id.org/alchem/CheckTiming#model_validation> <https://w3id.org/alchem/CheckTiming#post_hoc_explanation> <https://w3id.org/alchem/CheckTiming#unclear> ) ;
    skos:inScheme alchem:ai ;
    linkml:permissible_values <https://w3id.org/alchem/CheckTiming#model_validation>,
        <https://w3id.org/alchem/CheckTiming#post_hoc_explanation>,
        <https://w3id.org/alchem/CheckTiming#prediction_first>,
        <https://w3id.org/alchem/CheckTiming#unclear> .

alchem:ComputationExperimentRelation a owl:Class ;
    rdfs:label "ComputationExperimentRelation" ;
    owl:unionOf ( <https://w3id.org/alchem/ComputationExperimentRelation#computation_only> <https://w3id.org/alchem/ComputationExperimentRelation#computation_led> <https://w3id.org/alchem/ComputationExperimentRelation#supports_experiment> <https://w3id.org/alchem/ComputationExperimentRelation#unclear> ),
        ( <https://w3id.org/alchem/ComputationExperimentRelation#computation_only> <https://w3id.org/alchem/ComputationExperimentRelation#computation_led> <https://w3id.org/alchem/ComputationExperimentRelation#supports_experiment> <https://w3id.org/alchem/ComputationExperimentRelation#unclear> ) ;
    skos:inScheme alchem:dft ;
    linkml:permissible_values <https://w3id.org/alchem/ComputationExperimentRelation#computation_led>,
        <https://w3id.org/alchem/ComputationExperimentRelation#computation_only>,
        <https://w3id.org/alchem/ComputationExperimentRelation#supports_experiment>,
        <https://w3id.org/alchem/ComputationExperimentRelation#unclear> .

alchem:PartnerAuthorship a owl:Class ;
    rdfs:subClassOf alchem:Authorship ;
    owl:disjointWith alchem:LabAuthorship ;
    owl:equivalentClass [ a owl:Restriction ;
            owl:hasValue false ;
            owl:onProperty alchem:lab_marked ] .

alchem:ReactionStudy a owl:Class ;
    rdfs:label "ReactionStudy" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:rate_or_potential_determining_step ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:reaction_detail ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:reaction ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:electrolyte ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ReactionType ;
            owl:onProperty alchem:reaction ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:reaction_detail ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:environment ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:intermediates ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:active_sites ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:mechanism ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:environment ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:electrolyte ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:reaction_detail ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:mechanism ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:electrolyte ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:mechanism ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Environment ;
            owl:onProperty alchem:environment ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:rate_or_potential_determining_step ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:rate_or_potential_determining_step ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:reaction ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:active_sites ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:intermediates ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:rate_or_potential_determining_step ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:reaction_detail ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:materials ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:reaction ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:electrolyte ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ReactionType ;
            owl:onProperty alchem:reaction ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:reaction_detail ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:environment ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:intermediates ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:active_sites ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:mechanism ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:environment ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:electrolyte ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:reaction_detail ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:mechanism ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:electrolyte ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:mechanism ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Environment ;
            owl:onProperty alchem:environment ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:rate_or_potential_determining_step ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:active_sites ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:rate_or_potential_determining_step ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:reaction ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:intermediates ] ;
    skos:definition "A reaction or application the paper targets, in its environment, with its mechanism." ;
    skos:inScheme alchem:observation .

alchem:ReviewStatus a owl:Class ;
    rdfs:label "ReviewStatus" ;
    owl:unionOf ( <https://w3id.org/alchem/ReviewStatus#machine_only> <https://w3id.org/alchem/ReviewStatus#cross_checked> <https://w3id.org/alchem/ReviewStatus#corrected> <https://w3id.org/alchem/ReviewStatus#reviewed_right> <https://w3id.org/alchem/ReviewStatus#reviewed_wrong> ) ;
    skos:inScheme alchem:graph ;
    linkml:permissible_values <https://w3id.org/alchem/ReviewStatus#corrected>,
        <https://w3id.org/alchem/ReviewStatus#cross_checked>,
        <https://w3id.org/alchem/ReviewStatus#machine_only>,
        <https://w3id.org/alchem/ReviewStatus#reviewed_right>,
        <https://w3id.org/alchem/ReviewStatus#reviewed_wrong> .

alchem:acquisition_or_optimization a owl:DatatypeProperty ;
    rdfs:label "acquisition_or_optimization" ;
    skos:definition "e.g. expected improvement, Pareto front, Bayesian optimisation" ;
    skos:inScheme alchem:computation .

alchem:activity_kind a owl:ObjectProperty .

alchem:adsorbate_or_species a owl:DatatypeProperty ;
    rdfs:label "adsorbate_or_species" ;
    skos:definition "e.g. *H, *OH, Li, CO2" ;
    skos:inScheme alchem:observation .

alchem:amount a owl:DatatypeProperty ;
    rdfs:label "amount" ;
    skos:definition "stoichiometric or atomic fraction as given" ;
    skos:inScheme alchem:materials .

alchem:atmosphere a owl:DatatypeProperty ;
    rdfs:label "atmosphere" ;
    skos:definition "e.g. Ar, N2, 5% H2/Ar, air" ;
    skos:inScheme alchem:materials .

alchem:computational_contribution a owl:ObjectProperty ;
    rdfs:label "computational_contribution" ;
    skos:inScheme alchem:extraction .

alchem:country_code a owl:DatatypeProperty ;
    rdfs:label "country_code" ;
    skos:inScheme alchem:bibliographic .

alchem:crystal_structure a owl:DatatypeProperty ;
    rdfs:label "crystal_structure" ;
    skos:definition "phase / structure type / space group, e.g. 'hcp', 'rutile', 'P6_3/mmc', 'amorphous'" ;
    skos:inScheme alchem:materials .

alchem:cutoff_energy a owl:ObjectProperty ;
    rdfs:label "cutoff_energy" ;
    skos:inScheme alchem:computation .

alchem:defect_type a owl:ObjectProperty ;
    rdfs:label "defect_type" ;
    skos:inScheme alchem:materials .

alchem:description a owl:DatatypeProperty ;
    rdfs:label "description" ;
    skos:definition "what was done, specifically (element, site, amount, how)" ;
    skos:inScheme alchem:materials .

alchem:dispersion_correction a owl:DatatypeProperty ;
    rdfs:label "dispersion_correction" ;
    skos:definition "e.g. DFT-D3, D3(BJ), vdW-DF2, none" ;
    skos:inScheme alchem:computation .

alchem:effect a owl:ObjectProperty ;
    rdfs:label "effect" ;
    skos:inScheme alchem:observation .

alchem:electrolyte a owl:DatatypeProperty ;
    rdfs:label "electrolyte" ;
    skos:definition "as written, e.g. '0.5 M H2SO4', '1 M KOH + 0.5 M NaCl'" ;
    skos:inScheme alchem:observation .

alchem:end a owl:DatatypeProperty ;
    rdfs:label "end" ;
    skos:definition "YYYY-MM" ;
    skos:inScheme alchem:bibliographic .

alchem:energy_convergence a owl:ObjectProperty ;
    rdfs:label "energy_convergence" ;
    skos:inScheme alchem:computation .

alchem:ensemble a owl:DatatypeProperty ;
    rdfs:label "ensemble" ;
    skos:definition "NVT, NPT, NVE" ;
    skos:inScheme alchem:computation .

alchem:environment a owl:ObjectProperty ;
    rdfs:label "environment" ;
    skos:inScheme alchem:observation .

alchem:equal_contribution a owl:DatatypeProperty ;
    rdfs:label "equal_contribution" ;
    skos:definition "the byline's equal-contribution mark" ;
    skos:inScheme alchem:bibliographic .

alchem:exchange_correlation a owl:DatatypeProperty ;
    rdfs:label "exchange_correlation" ;
    skos:definition "e.g. PBE, RPBE, PBEsol, SCAN, HSE06" ;
    skos:inScheme alchem:computation .

alchem:family a owl:ObjectProperty ;
    rdfs:label "family" ;
    skos:inScheme alchem:ai .

alchem:finding_type a owl:ObjectProperty ;
    rdfs:label "finding_type" ;
    skos:inScheme alchem:observation .

alchem:force_convergence a owl:ObjectProperty ;
    rdfs:label "force_convergence" ;
    skos:inScheme alchem:computation .

alchem:force_field_or_potential a owl:DatatypeProperty ;
    rdfs:label "force_field_or_potential" ;
    skos:definition "e.g. 'ReaxFF Ni/C/H/O (ref)', 'Tersoff', 'MACE fine-tuned'" ;
    skos:inScheme alchem:computation .

alchem:foundation_model a owl:DatatypeProperty ;
    rdfs:label "foundation_model" ;
    skos:definition "a pre-trained universal model used or fine-tuned, e.g. 'MACE-MP-0', 'SevenNet', 'Llama-3.1-8B'; null if none" ;
    skos:inScheme alchem:ai .

alchem:free_energy_scheme a owl:DatatypeProperty ;
    rdfs:label "free_energy_scheme" ;
    skos:definition "e.g. computational hydrogen electrode with ZPE and TS corrections" ;
    skos:inScheme alchem:computation .

alchem:funder a owl:DatatypeProperty ;
    rdfs:label "funder" ;
    skos:inScheme alchem:bibliographic .

alchem:grand_canonical_or_potential a owl:DatatypeProperty ;
    rdfs:label "grand_canonical_or_potential" ;
    skos:definition "GC-DFT / constant-potential details when used" ;
    skos:inScheme alchem:computation .

alchem:implementation a owl:DatatypeProperty ;
    rdfs:label "implementation" ;
    skos:definition "code or package, e.g. 'MLIP (MTP)', 'FLARE', 'n2p2', 'scikit-learn', 'CrabNet'" ;
    skos:inScheme alchem:ai .

alchem:is_computational_model a owl:DatatypeProperty ;
    rdfs:label "is_computational_model" ;
    skos:definition "true for a slab, cluster, supercell or other model built for calculation" ;
    skos:inScheme alchem:materials .

alchem:jcr_year a owl:DatatypeProperty ;
    rdfs:label "jcr_year" ;
    skos:inScheme alchem:bibliographic .

alchem:jif a owl:DatatypeProperty ;
    rdfs:label "jif" ;
    skos:inScheme alchem:bibliographic .

alchem:journal a owl:ObjectProperty ;
    rdfs:label "journal" ;
    skos:inScheme alchem:bibliographic .

alchem:kind a owl:DatatypeProperty ;
    rdfs:label "kind" ;
    skos:definition "material, reaction, phenomenon, method" ;
    skos:inScheme alchem:bibliographic .

alchem:kpoints a owl:DatatypeProperty ;
    rdfs:label "kpoints" ;
    skos:definition "e.g. '3×3×1 Monkhorst-Pack', 'Γ-only'" ;
    skos:inScheme alchem:computation .

alchem:lab_group a owl:DatatypeProperty ;
    rdfs:label "lab_group" ;
    skos:definition "the site's member group: graduate, undergraduate, researcher, visiting, alumni" ;
    skos:inScheme alchem:bibliographic .

alchem:material_class a owl:ObjectProperty ;
    rdfs:label "material_class" ;
    skos:inScheme alchem:materials .

alchem:material_class_detail a owl:DatatypeProperty ;
    rdfs:label "material_class_detail" ;
    skos:definition "finer class in words, e.g. 'layered double hydroxide', 'perovskite oxide (ABO3)', 'metal phthalocyanine polymer'" ;
    skos:inScheme alchem:materials .

alchem:md a owl:ObjectProperty ;
    rdfs:label "md" ;
    skos:inScheme alchem:computation .

alchem:md_type a owl:DatatypeProperty ;
    rdfs:label "md_type" ;
    skos:definition "classical, reactive (ReaxFF), ab initio, machine-learned potential" ;
    skos:inScheme alchem:computation .

alchem:method a owl:ObjectProperty ;
    rdfs:label "method" ;
    rdfs:subPropertyOf alchem:uses_method ;
    skos:inScheme alchem:computation .

alchem:metric a owl:ObjectProperty ;
    rdfs:label "metric" ;
    skos:inScheme alchem:ai .

alchem:ml a owl:ObjectProperty ;
    rdfs:label "ml" ;
    skos:inScheme alchem:computation .

alchem:model_type a owl:DatatypeProperty ;
    rdfs:label "model_type" ;
    skos:definition "e.g. Gaussian process regression, GNN (CGCNN, SchNet), random forest, MLIP (MACE, NequIP)" ;
    skos:inScheme alchem:computation .

alchem:morphology a owl:DatatypeProperty ;
    rdfs:label "morphology" ;
    skos:definition "e.g. nanosheets, nanoparticles 3–5 nm, nanorod array on Ni foam, thin film 50 nm" ;
    skos:inScheme alchem:materials .

alchem:name_ko a owl:DatatypeProperty ;
    rdfs:label "name_ko" ;
    skos:inScheme alchem:bibliographic .

alchem:order a owl:DatatypeProperty ;
    rdfs:label "order" ;
    skos:inScheme alchem:materials .

alchem:other_conditions a owl:DatatypeProperty ;
    rdfs:label "other_conditions" ;
    skos:definition "ramp rate, pressure, pH, current, power, …" ;
    skos:inScheme alchem:materials .

alchem:outcome a owl:ObjectProperty ;
    rdfs:label "outcome" ;
    skos:inScheme alchem:ai .

alchem:paper_number a owl:DatatypeProperty ;
    rdfs:label "paper_number" ;
    skos:inScheme alchem:extraction .

alchem:position a owl:DatatypeProperty,
        owl:FunctionalProperty ;
    rdfs:label "position" ;
    skos:definition "from 1, as printed" ;
    skos:inScheme alchem:bibliographic .

alchem:potential_and_ph a owl:DatatypeProperty ;
    rdfs:label "potential_and_ph" ;
    skos:definition "how potential and pH enter, e.g. 'computational hydrogen electrode, U = 0 V vs RHE, pH 0', 'constant potential −0.5 V vs SHE', 'none'" ;
    skos:inScheme alchem:dft .

alchem:property a owl:DatatypeProperty ;
    rdfs:label "property" ;
    skos:definition "normalized name, e.g. overpotential, tafel_slope, adsorption_free_energy, adsorption_energy, d_band_center, reaction_barrier, formation_energy, vacancy_formation_energy, bader_charge, band_gap, exchange_current_density, mass_activity, turnover_frequency, double_layer_capacitance, ecsa, charge_transfer_resistance, stability_duration, potential_retention, faradaic_efficiency, specific_capacity, overpotential_gap, cycle_life, thermal_conductivity, diffusion_barrier, work_function, lattice_parameter, bond_length, magnetic_moment" ;
    skos:inScheme alchem:observation .

alchem:property_detail a owl:DatatypeProperty ;
    rdfs:label "property_detail" ;
    skos:definition "what exactly, e.g. 'η at 10 mA cm-2', 'ΔG_H* on Mo top site', 'O 2p band center', 'chronopotentiometry at 100 mA cm-2'" ;
    skos:inScheme alchem:observation .

alchem:pseudopotential a owl:DatatypeProperty ;
    rdfs:label "pseudopotential" ;
    skos:definition "e.g. PAW" ;
    skos:inScheme alchem:computation .

alchem:purpose a owl:DatatypeProperty ;
    rdfs:label "purpose" ;
    skos:definition "what it was used for, e.g. 'ΔG_H* on Mo and S sites', 'screen 1.29×10^5 HEA compositions'" ;
    skos:inScheme alchem:computation .

alchem:rate_or_potential_determining_step a owl:DatatypeProperty ;
    rdfs:label "rate_or_potential_determining_step" ;
    skos:inScheme alchem:observation .

alchem:reaction a owl:ObjectProperty ;
    rdfs:label "reaction" ;
    skos:inScheme alchem:observation .

alchem:reaction_detail a owl:DatatypeProperty ;
    rdfs:label "reaction_detail" ;
    skos:definition "e.g. 'acidic HER', 'alkaline OER in seawater', 'Li–CO2 battery discharge/charge'" ;
    skos:inScheme alchem:observation .

alchem:reference a owl:ObjectProperty ;
    rdfs:label "reference" ;
    skos:inScheme alchem:ai .

alchem:relation_to_experiment a owl:ObjectProperty ;
    rdfs:label "relation_to_experiment" ;
    skos:inScheme alchem:dft .

alchem:role_statement a owl:DatatypeProperty ;
    rdfs:label "role_statement" ;
    skos:definition "the paper's own words on who did the computations, e.g. 'B.-H.K. performed the DFT calculations'" ;
    skos:inScheme alchem:dft .

alchem:search_space a owl:DatatypeProperty ;
    rdfs:label "search_space" ;
    skos:definition "e.g. '129,000 quinary compositions'" ;
    skos:inScheme alchem:computation .

alchem:size a owl:ObjectProperty ;
    rdfs:label "size" ;
    skos:inScheme alchem:materials .

alchem:slab_or_cell a owl:DatatypeProperty ;
    rdfs:label "slab_or_cell" ;
    skos:definition "slab layers, fixed layers, supercell size, cluster size" ;
    skos:inScheme alchem:computation .

alchem:smearing a owl:DatatypeProperty ;
    rdfs:label "smearing" ;
    skos:definition "method and width" ;
    skos:inScheme alchem:computation .

alchem:solvation a owl:DatatypeProperty ;
    rdfs:label "solvation" ;
    skos:definition "e.g. VASPsol implicit (ε=78.4), explicit water layer, none" ;
    skos:inScheme alchem:computation .

alchem:species a owl:DatatypeProperty ;
    rdfs:label "species" ;
    skos:definition "the missing / extra / substituted species, e.g. 'O', 'S', 'N', 'Mn'" ;
    skos:inScheme alchem:materials .

alchem:spin_polarized a owl:DatatypeProperty ;
    rdfs:label "spin_polarized" ;
    skos:inScheme alchem:computation .

alchem:split a owl:ObjectProperty ;
    rdfs:label "split" ;
    skos:definition "the data it was measured on" ;
    skos:inScheme alchem:ai .

alchem:start a owl:DatatypeProperty ;
    rdfs:label "start" ;
    skos:definition "YYYY-MM, as the site keeps it (not xsd:date, which OWL 2 DL reasoners do not take)" ;
    skos:inScheme alchem:bibliographic .

alchem:step_type a owl:DatatypeProperty ;
    rdfs:label "step_type" ;
    skos:definition "e.g. hydrothermal, solvothermal, co-precipitation, annealing, calcination, phosphorization, sulfurization, nitridation, pyrolysis, electrodeposition, sputtering, ball milling, impregnation, ion exchange, etching, washing, drying" ;
    skos:inScheme alchem:materials .

alchem:strategy_type a owl:ObjectProperty ;
    rdfs:label "strategy_type" ;
    skos:inScheme alchem:materials .

alchem:summary a owl:DatatypeProperty ;
    rdfs:label "summary" ;
    skos:definition "3–5 sentences: problem, approach, key result, mechanism" ;
    skos:inScheme alchem:extraction .

alchem:system_size a owl:DatatypeProperty ;
    rdfs:label "system_size" ;
    skos:definition "atoms / cell" ;
    skos:inScheme alchem:computation .

alchem:task a owl:DatatypeProperty ;
    rdfs:label "task" ;
    skos:definition "what is predicted, e.g. 'ΔG_H* from composition', 'interatomic forces'" ;
    skos:inScheme alchem:computation .

alchem:technique a owl:DatatypeProperty ;
    rdfs:label "technique" ;
    skos:definition "e.g. XRD, XPS, HR-TEM, HAADF-STEM, EXAFS/XANES, Raman, in situ Raman, EPR, BET, ICP-OES" ;
    skos:inScheme alchem:observation .

alchem:thermostat a owl:DatatypeProperty ;
    rdfs:label "thermostat" ;
    skos:inScheme alchem:computation .

alchem:timestep a owl:ObjectProperty ;
    rdfs:label "timestep" ;
    skos:inScheme alchem:computation .

alchem:timing a owl:ObjectProperty ;
    rdfs:label "timing" ;
    skos:inScheme alchem:ai .

alchem:training_data a owl:DatatypeProperty ;
    rdfs:label "training_data" ;
    skos:definition "source and size of the data, e.g. '420 DFT adsorption energies'" ;
    skos:inScheme alchem:computation .

alchem:training_data_level a owl:DatatypeProperty ;
    rdfs:label "training_data_level" ;
    skos:definition "level of theory of computed training data, e.g. 'PBE', 'PBE-D3(BJ)', 'optB88-vdW'; null for experimental or literature data" ;
    skos:inScheme alchem:ai .

alchem:training_data_source a owl:DatatypeProperty ;
    rdfs:label "training_data_source" ;
    skos:definition "where the training data come from, e.g. 'AIMD snapshots (PBE)', 'DFT slab relaxations', 'MatDX database', 'LitDX literature data'" ;
    skos:inScheme alchem:ai .

alchem:training_set_size a owl:DatatypeProperty ;
    rdfs:label "training_set_size" ;
    skos:definition "number of training structures or samples, when the paper gives one number" ;
    skos:inScheme alchem:ai .

alchem:training_set_size_text a owl:DatatypeProperty ;
    rdfs:label "training_set_size_text" ;
    skos:definition "the size as written when it is not one number, e.g. '≈20,000 entries', '420 + 180 per iteration'" ;
    skos:inScheme alchem:ai .

alchem:transition_state_method a owl:DatatypeProperty ;
    rdfs:label "transition_state_method" ;
    skos:definition "e.g. CI-NEB with 5 images" ;
    skos:inScheme alchem:computation .

alchem:u_eff a owl:ObjectProperty ;
    rdfs:label "u_eff" ;
    skos:inScheme alchem:computation .

alchem:vacuum a owl:ObjectProperty ;
    rdfs:label "vacuum" ;
    skos:inScheme alchem:computation .

alchem:year a owl:DatatypeProperty ;
    rdfs:label "year" ;
    skos:inScheme alchem:bibliographic .

alchem:ActivityKind a owl:Class ;
    rdfs:label "ActivityKind" ;
    owl:unionOf ( <https://w3id.org/alchem/ActivityKind#computation> <https://w3id.org/alchem/ActivityKind#synthesis> <https://w3id.org/alchem/ActivityKind#characterization> <https://w3id.org/alchem/ActivityKind#electrochemical_test> <https://w3id.org/alchem/ActivityKind#device_test> ) ;
    skos:inScheme alchem:graph ;
    linkml:permissible_values <https://w3id.org/alchem/ActivityKind#characterization>,
        <https://w3id.org/alchem/ActivityKind#computation>,
        <https://w3id.org/alchem/ActivityKind#device_test>,
        <https://w3id.org/alchem/ActivityKind#electrochemical_test>,
        <https://w3id.org/alchem/ActivityKind#synthesis> .

alchem:CheckOutcome a owl:Class ;
    rdfs:label "CheckOutcome" ;
    owl:unionOf ( <https://w3id.org/alchem/CheckOutcome#agrees> <https://w3id.org/alchem/CheckOutcome#trend_agrees> <https://w3id.org/alchem/CheckOutcome#partly_agrees> <https://w3id.org/alchem/CheckOutcome#disagrees> <https://w3id.org/alchem/CheckOutcome#not_tested> ),
        ( <https://w3id.org/alchem/CheckOutcome#agrees> <https://w3id.org/alchem/CheckOutcome#trend_agrees> <https://w3id.org/alchem/CheckOutcome#partly_agrees> <https://w3id.org/alchem/CheckOutcome#disagrees> <https://w3id.org/alchem/CheckOutcome#not_tested> ) ;
    skos:inScheme alchem:ai ;
    linkml:permissible_values <https://w3id.org/alchem/CheckOutcome#agrees>,
        <https://w3id.org/alchem/CheckOutcome#disagrees>,
        <https://w3id.org/alchem/CheckOutcome#not_tested>,
        <https://w3id.org/alchem/CheckOutcome#partly_agrees>,
        <https://w3id.org/alchem/CheckOutcome#trend_agrees> .

alchem:LabRole a owl:Class ;
    rdfs:label "LabRole" ;
    owl:unionOf ( <https://w3id.org/alchem/LabRole#pi> <https://w3id.org/alchem/LabRole#member> <https://w3id.org/alchem/LabRole#alumni> <https://w3id.org/alchem/LabRole#advisor> <https://w3id.org/alchem/LabRole#external> ),
        ( <https://w3id.org/alchem/LabRole#pi> <https://w3id.org/alchem/LabRole#member> <https://w3id.org/alchem/LabRole#alumni> <https://w3id.org/alchem/LabRole#advisor> <https://w3id.org/alchem/LabRole#external> ) ;
    skos:inScheme alchem:bibliographic ;
    linkml:permissible_values <https://w3id.org/alchem/LabRole#advisor>,
        <https://w3id.org/alchem/LabRole#alumni>,
        <https://w3id.org/alchem/LabRole#external>,
        <https://w3id.org/alchem/LabRole#member>,
        <https://w3id.org/alchem/LabRole#pi> .

alchem:Person a owl:Class ;
    rdfs:label "Person" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:name_ko ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:name_ko ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:openalex_id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:orcid ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:orcid ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:lab_group ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:LabRole ;
            owl:onProperty alchem:lab_role ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:lab_role ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:lab_role ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:lab_group ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:name_ko ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:lab_group ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:orcid ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:openalex_id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:lab_role ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:lab_role ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:lab_group ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:name_ko ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:lab_group ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:orcid ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:openalex_id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:name_ko ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:name_ko ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:openalex_id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:orcid ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:orcid ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:lab_group ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:LabRole ;
            owl:onProperty alchem:lab_role ],
        schema1:Person,
        prov:Agent ;
    owl:hasKey ( alchem:orcid ) ;
    skos:inScheme alchem:bibliographic .

alchem:RunKind a owl:Class ;
    rdfs:label "RunKind" ;
    owl:unionOf ( <https://w3id.org/alchem/RunKind#extraction> <https://w3id.org/alchem/RunKind#correction> <https://w3id.org/alchem/RunKind#cross_check> <https://w3id.org/alchem/RunKind#human_review> <https://w3id.org/alchem/RunKind#identity_decision> <https://w3id.org/alchem/RunKind#contribution_reading> ) ;
    skos:inScheme alchem:graph ;
    linkml:permissible_values <https://w3id.org/alchem/RunKind#contribution_reading>,
        <https://w3id.org/alchem/RunKind#correction>,
        <https://w3id.org/alchem/RunKind#cross_check>,
        <https://w3id.org/alchem/RunKind#extraction>,
        <https://w3id.org/alchem/RunKind#human_review>,
        <https://w3id.org/alchem/RunKind#identity_decision> .

alchem:co_first a owl:DatatypeProperty ;
    rdfs:label "co_first" ;
    skos:definition "the first author, or marked equal contribution with the first author (the leading block of marks)" ;
    skos:inScheme alchem:bibliographic .

alchem:computed_with a owl:ObjectProperty ;
    rdfs:label "computed_with" ;
    rdfs:domain alchem:PropertyValue ;
    rdfs:range alchem:ComputationalSetup ;
    skos:definition "id of the setup when computed" ;
    skos:inScheme alchem:observation .

alchem:corresponding a owl:DatatypeProperty ;
    rdfs:label "corresponding" ;
    skos:inScheme alchem:bibliographic .

alchem:derived_from a owl:ObjectProperty ;
    rdfs:label "derived_from" ;
    rdfs:domain alchem:MaterialSystem ;
    rdfs:range alchem:MaterialSystem ;
    rdfs:subPropertyOf alchem:descends_from ;
    skos:definition "id of the system this one was made from or modified from" ;
    skos:inScheme alchem:materials .

alchem:orcid a owl:DatatypeProperty ;
    rdfs:label "orcid" ;
    skos:inScheme alchem:bibliographic .

alchem:other a owl:DatatypeProperty ;
    rdfs:label "other" ;
    skos:definition "anything else reported (dipole correction, magnetic moments, …)" ;
    skos:inScheme alchem:computation .

alchem:product a owl:ObjectProperty ;
    rdfs:label "product" ;
    rdfs:domain alchem:SynthesisProcess ;
    rdfs:range alchem:MaterialSystem ;
    skos:inScheme alchem:materials .

alchem:ror a owl:DatatypeProperty ;
    rdfs:label "ror" ;
    skos:inScheme alchem:bibliographic .

alchem:support a owl:ObjectProperty ;
    rdfs:label "support" ;
    rdfs:domain alchem:MaterialSystem ;
    rdfs:range alchem:MaterialSystem ;
    skos:definition "id of the support / substrate system" ;
    skos:inScheme alchem:materials .

<https://w3id.org/alchem/vocab/DefectType> a skos:ConceptScheme .

alchem:DataSplit a owl:Class ;
    rdfs:label "DataSplit" ;
    owl:unionOf ( <https://w3id.org/alchem/DataSplit#training> <https://w3id.org/alchem/DataSplit#validation> <https://w3id.org/alchem/DataSplit#test> <https://w3id.org/alchem/DataSplit#cross_validation> <https://w3id.org/alchem/DataSplit#out_of_distribution> <https://w3id.org/alchem/DataSplit#unclear> ),
        ( <https://w3id.org/alchem/DataSplit#training> <https://w3id.org/alchem/DataSplit#validation> <https://w3id.org/alchem/DataSplit#test> <https://w3id.org/alchem/DataSplit#cross_validation> <https://w3id.org/alchem/DataSplit#out_of_distribution> <https://w3id.org/alchem/DataSplit#unclear> ) ;
    skos:inScheme alchem:ai ;
    linkml:permissible_values <https://w3id.org/alchem/DataSplit#cross_validation>,
        <https://w3id.org/alchem/DataSplit#out_of_distribution>,
        <https://w3id.org/alchem/DataSplit#test>,
        <https://w3id.org/alchem/DataSplit#training>,
        <https://w3id.org/alchem/DataSplit#unclear>,
        <https://w3id.org/alchem/DataSplit#validation> .

alchem:DesignStrategy a owl:Class ;
    rdfs:label "DesignStrategy" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:result ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:result ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:strategy_type ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:description ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:description ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:applied_to ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:strategy_type ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:StrategyType ;
            owl:onProperty alchem:strategy_type ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:applied_to ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:description ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:result ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:result ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:strategy_type ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:description ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:description ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:applied_to ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:strategy_type ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:StrategyType ;
            owl:onProperty alchem:strategy_type ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:applied_to ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:description ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ] ;
    skos:definition "A deliberate change the authors made to a material to change its behaviour (doping, vacancy creation, anion exchange, heterointerface, single-atom dispersion, alloying, strain, composition optimisation by ML, …)." ;
    skos:inScheme alchem:materials .

alchem:computations a owl:ObjectProperty .

alchem:lab_marked a owl:DatatypeProperty ;
    rdfs:label "lab_marked" ;
    skos:definition "the site's bold mark on the byline: the PI or a lab member at the time" ;
    skos:inScheme alchem:bibliographic .

alchem:material a owl:ObjectProperty ;
    rdfs:label "material" ;
    rdfs:domain alchem:PropertyValue ;
    rdfs:range alchem:MaterialSystem ;
    rdfs:subPropertyOf alchem:concerns_sample ;
    skos:inScheme alchem:observation .

alchem:properties a owl:ObjectProperty ;
    rdfs:range alchem:PropertyValue .

alchem:reactions a owl:ObjectProperty ;
    rdfs:range alchem:ReactionStudy .

<https://w3id.org/alchem/roles/alchem> a skos:ConceptScheme ;
    rdfs:label "ALCHEM finer contribution roles" .

alchem:strategies a owl:ObjectProperty ;
    rdfs:range alchem:DesignStrategy .

alchem:Environment a owl:Class ;
    rdfs:label "Environment" ;
    owl:unionOf ( <https://w3id.org/alchem/Environment#acidic> <https://w3id.org/alchem/Environment#alkaline> <https://w3id.org/alchem/Environment#neutral> <https://w3id.org/alchem/Environment#seawater_or_saline> <https://w3id.org/alchem/Environment#non_aqueous> <https://w3id.org/alchem/Environment#gas_phase> <https://w3id.org/alchem/Environment#vacuum_or_solid_state> ),
        ( <https://w3id.org/alchem/Environment#acidic> <https://w3id.org/alchem/Environment#alkaline> <https://w3id.org/alchem/Environment#neutral> <https://w3id.org/alchem/Environment#seawater_or_saline> <https://w3id.org/alchem/Environment#non_aqueous> <https://w3id.org/alchem/Environment#gas_phase> <https://w3id.org/alchem/Environment#vacuum_or_solid_state> ) ;
    skos:inScheme alchem:observation ;
    linkml:permissible_values <https://w3id.org/alchem/Environment#acidic>,
        <https://w3id.org/alchem/Environment#alkaline>,
        <https://w3id.org/alchem/Environment#gas_phase>,
        <https://w3id.org/alchem/Environment#neutral>,
        <https://w3id.org/alchem/Environment#non_aqueous>,
        <https://w3id.org/alchem/Environment#seawater_or_saline>,
        <https://w3id.org/alchem/Environment#vacuum_or_solid_state> .

alchem:MetricKind a owl:Class ;
    rdfs:label "MetricKind" ;
    owl:unionOf ( <https://w3id.org/alchem/MetricKind#MAE> <https://w3id.org/alchem/MetricKind#RMSE> <https://w3id.org/alchem/MetricKind#R2> <https://w3id.org/alchem/MetricKind#accuracy> <https://w3id.org/alchem/MetricKind#F1> <https://w3id.org/alchem/MetricKind#relative_error> <https://w3id.org/alchem/MetricKind#other> ),
        ( <https://w3id.org/alchem/MetricKind#MAE> <https://w3id.org/alchem/MetricKind#RMSE> <https://w3id.org/alchem/MetricKind#R2> <https://w3id.org/alchem/MetricKind#accuracy> <https://w3id.org/alchem/MetricKind#F1> <https://w3id.org/alchem/MetricKind#relative_error> <https://w3id.org/alchem/MetricKind#other> ) ;
    skos:inScheme alchem:ai ;
    linkml:permissible_values <https://w3id.org/alchem/MetricKind#F1>,
        <https://w3id.org/alchem/MetricKind#MAE>,
        <https://w3id.org/alchem/MetricKind#R2>,
        <https://w3id.org/alchem/MetricKind#RMSE>,
        <https://w3id.org/alchem/MetricKind#accuracy>,
        <https://w3id.org/alchem/MetricKind#other>,
        <https://w3id.org/alchem/MetricKind#relative_error> .

alchem:MlRole a owl:Class ;
    rdfs:label "MlRole" ;
    owl:unionOf ( <https://w3id.org/alchem/MlRole#interatomic_potential> <https://w3id.org/alchem/MlRole#property_surrogate> <https://w3id.org/alchem/MlRole#candidate_generation> <https://w3id.org/alchem/MlRole#optimization_or_active_learning> <https://w3id.org/alchem/MlRole#classification> <https://w3id.org/alchem/MlRole#representation> <https://w3id.org/alchem/MlRole#other> ),
        ( <https://w3id.org/alchem/MlRole#interatomic_potential> <https://w3id.org/alchem/MlRole#property_surrogate> <https://w3id.org/alchem/MlRole#candidate_generation> <https://w3id.org/alchem/MlRole#optimization_or_active_learning> <https://w3id.org/alchem/MlRole#classification> <https://w3id.org/alchem/MlRole#representation> <https://w3id.org/alchem/MlRole#other> ) ;
    skos:inScheme alchem:ai ;
    linkml:permissible_values <https://w3id.org/alchem/MlRole#candidate_generation>,
        <https://w3id.org/alchem/MlRole#classification>,
        <https://w3id.org/alchem/MlRole#interatomic_potential>,
        <https://w3id.org/alchem/MlRole#optimization_or_active_learning>,
        <https://w3id.org/alchem/MlRole#other>,
        <https://w3id.org/alchem/MlRole#property_surrogate>,
        <https://w3id.org/alchem/MlRole#representation> .

alchem:ReferentKind a owl:Class ;
    rdfs:label "ReferentKind" ;
    owl:unionOf ( <https://w3id.org/alchem/ReferentKind#physical_sample> <https://w3id.org/alchem/ReferentKind#computational_model> <https://w3id.org/alchem/ReferentKind#model_ensemble> <https://w3id.org/alchem/ReferentKind#design_space> <https://w3id.org/alchem/ReferentKind#material_kind> <https://w3id.org/alchem/ReferentKind#reference_material> <https://w3id.org/alchem/ReferentKind#molecule_or_species> ) ;
    skos:inScheme alchem:graph ;
    linkml:permissible_values <https://w3id.org/alchem/ReferentKind#computational_model>,
        <https://w3id.org/alchem/ReferentKind#design_space>,
        <https://w3id.org/alchem/ReferentKind#material_kind>,
        <https://w3id.org/alchem/ReferentKind#model_ensemble>,
        <https://w3id.org/alchem/ReferentKind#molecule_or_species>,
        <https://w3id.org/alchem/ReferentKind#physical_sample>,
        <https://w3id.org/alchem/ReferentKind#reference_material> .

alchem:basis a owl:DatatypeProperty,
        owl:ObjectProperty ;
    rdfs:label "basis" ;
    skos:definition "what `amount` means: stoichiometry, at%, wt%, molar ratio" ;
    skos:inScheme alchem:materials .

alchem:document a owl:ObjectProperty ;
    rdfs:label "document" ;
    skos:inScheme alchem:core .

alchem:facet a owl:DatatypeProperty ;
    rdfs:label "facet" ;
    skos:definition "exposed facet or surface termination, e.g. '(111)', '(001) MoO-terminated'" ;
    skos:inScheme alchem:materials .

alchem:formula a owl:DatatypeProperty ;
    rdfs:label "formula" ;
    skos:definition "formula as written, e.g. 'NiFe-LDH', 'MnMoO4', 'Ni0.05Cu0.70Fe0.10Co0.10Zn0.05'" ;
    skos:inScheme alchem:materials .

alchem:locator a owl:DatatypeProperty ;
    rdfs:label "locator" ;
    skos:definition "section, figure, table or equation label, e.g. 'Fig. 3b', 'Table S2', 'Computational details'" ;
    skos:inScheme alchem:core .

alchem:note a owl:DatatypeProperty ;
    rdfs:label "note" ;
    skos:definition "e.g. 'on grain-boundary structures not in training', '9-fold cross-validation'" ;
    skos:inScheme alchem:ai .

alchem:org_kind a owl:ObjectProperty ;
    rdfs:label "org_kind" ;
    skos:definition "from OpenAlex's type, corrected by hand (alchem-lab src/lib/org-kind.ts)" ;
    skos:inScheme alchem:bibliographic .

alchem:origin a owl:ObjectProperty ;
    rdfs:label "origin" ;
    skos:inScheme alchem:observation .

alchem:page a owl:DatatypeProperty ;
    rdfs:label "page" ;
    skos:definition "1-based page of the PDF; for DOCX the paragraph or table index" ;
    skos:inScheme alchem:core .

alchem:person a owl:FunctionalProperty,
        owl:ObjectProperty ;
    rdfs:label "person" ;
    rdfs:domain alchem:Authorship ;
    rdfs:range alchem:Person ;
    skos:inScheme alchem:bibliographic .

alchem:quote a owl:DatatypeProperty ;
    rdfs:label "quote" ;
    skos:definition "verbatim text from the document supporting the statement (≤ 300 characters)" ;
    skos:inScheme alchem:core .

alchem:text a owl:DatatypeProperty ;
    rdfs:label "text" ;
    skos:definition "the condition when it is not a number, e.g. '1 M KOH', '0.5 M H2SO4', 'Ar-saturated', 'natural seawater'" ;
    skos:inScheme alchem:core .

alchem:uncertainty a owl:DatatypeProperty ;
    rdfs:label "uncertainty" ;
    skos:definition "± value in the same unit, when reported" ;
    skos:inScheme alchem:core .

alchem:unit a owl:DatatypeProperty ;
    rdfs:label "unit" ;
    skos:definition "Unit as UCUM-like text: eV, mV, mV/dec, mA/cm2, V_RHE, h, K, degC, nm, Å, W/(m.K), mAh/g, %, wt%, at%, cm-1. Use \"1\" for dimensionless." ;
    skos:inScheme alchem:core .

alchem:value_max a owl:DatatypeProperty ;
    rdfs:label "value_max" ;
    skos:inScheme alchem:core .

alchem:value_min a owl:DatatypeProperty ;
    rdfs:label "value_min" ;
    skos:inScheme alchem:core .

alchem:value_text a owl:DatatypeProperty ;
    rdfs:label "value_text" ;
    skos:definition "the value exactly as printed" ;
    skos:inScheme alchem:core .

alchem:DefectType a owl:Class ;
    rdfs:label "DefectType" ;
    owl:unionOf ( <https://w3id.org/alchem/DefectType#vacancy> <https://w3id.org/alchem/DefectType#interstitial> <https://w3id.org/alchem/DefectType#antisite> <https://w3id.org/alchem/DefectType#substitution> <https://w3id.org/alchem/DefectType#grain_boundary> <https://w3id.org/alchem/DefectType#edge_or_step> <https://w3id.org/alchem/DefectType#dislocation> <https://w3id.org/alchem/DefectType#other> ),
        ( <https://w3id.org/alchem/DefectType#vacancy> <https://w3id.org/alchem/DefectType#interstitial> <https://w3id.org/alchem/DefectType#antisite> <https://w3id.org/alchem/DefectType#substitution> <https://w3id.org/alchem/DefectType#grain_boundary> <https://w3id.org/alchem/DefectType#edge_or_step> <https://w3id.org/alchem/DefectType#dislocation> <https://w3id.org/alchem/DefectType#other> ) ;
    skos:inScheme alchem:materials ;
    linkml:permissible_values <https://w3id.org/alchem/DefectType#antisite>,
        <https://w3id.org/alchem/DefectType#dislocation>,
        <https://w3id.org/alchem/DefectType#edge_or_step>,
        <https://w3id.org/alchem/DefectType#grain_boundary>,
        <https://w3id.org/alchem/DefectType#interstitial>,
        <https://w3id.org/alchem/DefectType#other>,
        <https://w3id.org/alchem/DefectType#substitution>,
        <https://w3id.org/alchem/DefectType#vacancy> .

alchem:FindingType a owl:Class ;
    rdfs:label "FindingType" ;
    owl:unionOf ( <https://w3id.org/alchem/FindingType#structure_property> <https://w3id.org/alchem/FindingType#mechanism> <https://w3id.org/alchem/FindingType#design_rule> <https://w3id.org/alchem/FindingType#performance_benchmark> <https://w3id.org/alchem/FindingType#stability> <https://w3id.org/alchem/FindingType#screening_result> <https://w3id.org/alchem/FindingType#synthesis_outcome> <https://w3id.org/alchem/FindingType#other> ),
        ( <https://w3id.org/alchem/FindingType#structure_property> <https://w3id.org/alchem/FindingType#mechanism> <https://w3id.org/alchem/FindingType#design_rule> <https://w3id.org/alchem/FindingType#performance_benchmark> <https://w3id.org/alchem/FindingType#stability> <https://w3id.org/alchem/FindingType#screening_result> <https://w3id.org/alchem/FindingType#synthesis_outcome> <https://w3id.org/alchem/FindingType#other> ) ;
    skos:inScheme alchem:observation ;
    linkml:permissible_values <https://w3id.org/alchem/FindingType#design_rule>,
        <https://w3id.org/alchem/FindingType#mechanism>,
        <https://w3id.org/alchem/FindingType#other>,
        <https://w3id.org/alchem/FindingType#performance_benchmark>,
        <https://w3id.org/alchem/FindingType#screening_result>,
        <https://w3id.org/alchem/FindingType#stability>,
        <https://w3id.org/alchem/FindingType#structure_property>,
        <https://w3id.org/alchem/FindingType#synthesis_outcome> .

alchem:MaterialRole a owl:Class ;
    rdfs:label "MaterialRole" ;
    owl:unionOf ( <https://w3id.org/alchem/MaterialRole#catalyst> <https://w3id.org/alchem/MaterialRole#reference> <https://w3id.org/alchem/MaterialRole#support> <https://w3id.org/alchem/MaterialRole#precursor> <https://w3id.org/alchem/MaterialRole#electrode_or_device_component> <https://w3id.org/alchem/MaterialRole#electrolyte_or_medium> <https://w3id.org/alchem/MaterialRole#model_system> <https://w3id.org/alchem/MaterialRole#other> ),
        ( <https://w3id.org/alchem/MaterialRole#catalyst> <https://w3id.org/alchem/MaterialRole#reference> <https://w3id.org/alchem/MaterialRole#support> <https://w3id.org/alchem/MaterialRole#precursor> <https://w3id.org/alchem/MaterialRole#electrode_or_device_component> <https://w3id.org/alchem/MaterialRole#electrolyte_or_medium> <https://w3id.org/alchem/MaterialRole#model_system> <https://w3id.org/alchem/MaterialRole#other> ) ;
    skos:inScheme alchem:materials ;
    linkml:permissible_values <https://w3id.org/alchem/MaterialRole#catalyst>,
        <https://w3id.org/alchem/MaterialRole#electrode_or_device_component>,
        <https://w3id.org/alchem/MaterialRole#electrolyte_or_medium>,
        <https://w3id.org/alchem/MaterialRole#model_system>,
        <https://w3id.org/alchem/MaterialRole#other>,
        <https://w3id.org/alchem/MaterialRole#precursor>,
        <https://w3id.org/alchem/MaterialRole#reference>,
        <https://w3id.org/alchem/MaterialRole#support> .

alchem:lab_role a owl:ObjectProperty ;
    rdfs:label "lab_role" ;
    skos:inScheme alchem:bibliographic .

alchem:openalex_id a owl:DatatypeProperty .

alchem:performed_by a owl:DatatypeProperty .

alchem:EffectDirection a owl:Class ;
    rdfs:label "EffectDirection" ;
    owl:unionOf ( <https://w3id.org/alchem/EffectDirection#increases> <https://w3id.org/alchem/EffectDirection#decreases> <https://w3id.org/alchem/EffectDirection#optimizes> <https://w3id.org/alchem/EffectDirection#stabilizes> <https://w3id.org/alchem/EffectDirection#destabilizes> <https://w3id.org/alchem/EffectDirection#enables> <https://w3id.org/alchem/EffectDirection#suppresses> <https://w3id.org/alchem/EffectDirection#no_change> <https://w3id.org/alchem/EffectDirection#not_applicable> ),
        ( <https://w3id.org/alchem/EffectDirection#increases> <https://w3id.org/alchem/EffectDirection#decreases> <https://w3id.org/alchem/EffectDirection#optimizes> <https://w3id.org/alchem/EffectDirection#stabilizes> <https://w3id.org/alchem/EffectDirection#destabilizes> <https://w3id.org/alchem/EffectDirection#enables> <https://w3id.org/alchem/EffectDirection#suppresses> <https://w3id.org/alchem/EffectDirection#no_change> <https://w3id.org/alchem/EffectDirection#not_applicable> ) ;
    skos:inScheme alchem:observation ;
    linkml:permissible_values <https://w3id.org/alchem/EffectDirection#decreases>,
        <https://w3id.org/alchem/EffectDirection#destabilizes>,
        <https://w3id.org/alchem/EffectDirection#enables>,
        <https://w3id.org/alchem/EffectDirection#increases>,
        <https://w3id.org/alchem/EffectDirection#no_change>,
        <https://w3id.org/alchem/EffectDirection#not_applicable>,
        <https://w3id.org/alchem/EffectDirection#optimizes>,
        <https://w3id.org/alchem/EffectDirection#stabilizes>,
        <https://w3id.org/alchem/EffectDirection#suppresses> .

alchem:Organization a owl:Class ;
    rdfs:label "Organization" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:org_kind ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:org_kind ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:country_code ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:OrgKind ;
            owl:onProperty alchem:org_kind ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:country_code ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:ror ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:ror ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:ror ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:openalex_id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:openalex_id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:country_code ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:openalex_id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:org_kind ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:country_code ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:OrgKind ;
            owl:onProperty alchem:org_kind ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:country_code ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:ror ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:ror ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:ror ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:openalex_id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:openalex_id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:country_code ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:openalex_id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:org_kind ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        schema1:Organization,
        prov:Agent ;
    owl:hasKey ( alchem:ror ) ;
    skos:inScheme alchem:bibliographic .

alchem:affiliations a owl:ObjectProperty ;
    rdfs:label "affiliations" ;
    rdfs:domain alchem:Authorship ;
    rdfs:range alchem:Organization ;
    skos:definition "as printed on this paper (alchem-lab pnpm collab:verify)" ;
    skos:inScheme alchem:bibliographic .

<https://w3id.org/alchem/vocab/MlFamily> a skos:ConceptScheme .

alchem:ComputationPurpose a owl:Class ;
    rdfs:label "ComputationPurpose" ;
    owl:unionOf ( <https://w3id.org/alchem/ComputationPurpose#reaction_mechanism> <https://w3id.org/alchem/ComputationPurpose#active_site_identification> <https://w3id.org/alchem/ComputationPurpose#electronic_structure_explanation> <https://w3id.org/alchem/ComputationPurpose#stability_or_thermodynamics> <https://w3id.org/alchem/ComputationPurpose#transport_or_diffusion> <https://w3id.org/alchem/ComputationPurpose#screening_or_design> <https://w3id.org/alchem/ComputationPurpose#property_prediction> <https://w3id.org/alchem/ComputationPurpose#structure_or_spectra_interpretation> <https://w3id.org/alchem/ComputationPurpose#model_or_method_development> <https://w3id.org/alchem/ComputationPurpose#other> ),
        ( <https://w3id.org/alchem/ComputationPurpose#reaction_mechanism> <https://w3id.org/alchem/ComputationPurpose#active_site_identification> <https://w3id.org/alchem/ComputationPurpose#electronic_structure_explanation> <https://w3id.org/alchem/ComputationPurpose#stability_or_thermodynamics> <https://w3id.org/alchem/ComputationPurpose#transport_or_diffusion> <https://w3id.org/alchem/ComputationPurpose#screening_or_design> <https://w3id.org/alchem/ComputationPurpose#property_prediction> <https://w3id.org/alchem/ComputationPurpose#structure_or_spectra_interpretation> <https://w3id.org/alchem/ComputationPurpose#model_or_method_development> <https://w3id.org/alchem/ComputationPurpose#other> ) ;
    skos:inScheme alchem:dft ;
    linkml:permissible_values <https://w3id.org/alchem/ComputationPurpose#active_site_identification>,
        <https://w3id.org/alchem/ComputationPurpose#electronic_structure_explanation>,
        <https://w3id.org/alchem/ComputationPurpose#model_or_method_development>,
        <https://w3id.org/alchem/ComputationPurpose#other>,
        <https://w3id.org/alchem/ComputationPurpose#property_prediction>,
        <https://w3id.org/alchem/ComputationPurpose#reaction_mechanism>,
        <https://w3id.org/alchem/ComputationPurpose#screening_or_design>,
        <https://w3id.org/alchem/ComputationPurpose#stability_or_thermodynamics>,
        <https://w3id.org/alchem/ComputationPurpose#structure_or_spectra_interpretation>,
        <https://w3id.org/alchem/ComputationPurpose#transport_or_diffusion> .

alchem:Origin a owl:Class ;
    rdfs:label "Origin" ;
    owl:unionOf ( <https://w3id.org/alchem/Origin#experiment> <https://w3id.org/alchem/Origin#computation> <https://w3id.org/alchem/Origin#ml_prediction> <https://w3id.org/alchem/Origin#literature> ),
        ( <https://w3id.org/alchem/Origin#experiment> <https://w3id.org/alchem/Origin#computation> <https://w3id.org/alchem/Origin#ml_prediction> <https://w3id.org/alchem/Origin#literature> ),
        ( <https://w3id.org/alchem/Origin#experiment> <https://w3id.org/alchem/Origin#computation> <https://w3id.org/alchem/Origin#ml_prediction> <https://w3id.org/alchem/Origin#literature> ) ;
    skos:definition "How a value or claim was obtained." ;
    skos:inScheme alchem:core ;
    linkml:permissible_values <https://w3id.org/alchem/Origin#computation>,
        <https://w3id.org/alchem/Origin#experiment>,
        <https://w3id.org/alchem/Origin#literature>,
        <https://w3id.org/alchem/Origin#ml_prediction> .

alchem:concentration a owl:ObjectProperty .

alchem:doi a owl:DatatypeProperty ;
    rdfs:label "doi" ;
    rdfs:subPropertyOf dcterms:identifier ;
    skos:inScheme alchem:bibliographic,
        alchem:extraction .

alchem:duration a owl:ObjectProperty .

alchem:mechanism a owl:DatatypeProperty .

alchem:number a owl:DatatypeProperty .

alchem:target a owl:DatatypeProperty .

alchem:temperature a owl:ObjectProperty .

<https://w3id.org/alchem/vocab/ComputationalMethod> a skos:ConceptScheme .

alchem:Paper a owl:Class ;
    rdfs:label "Paper" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:research_areas ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Concept ;
            owl:onProperty alchem:concepts ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Paper ;
            owl:onProperty alchem:cites ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ResearchArea ;
            owl:onProperty alchem:research_areas ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Journal ;
            owl:onProperty alchem:journal ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:year ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:concepts ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:journal ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:cites ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:year ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:authorships ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:doi ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:doi ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:doi ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:integer ;
            owl:onProperty alchem:number ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:funded_by ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Authorship ;
            owl:onProperty alchem:authorships ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:number ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:journal ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Project ;
            owl:onProperty alchem:funded_by ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:number ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:integer ;
            owl:onProperty alchem:year ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Concept ;
            owl:onProperty alchem:concepts ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Paper ;
            owl:onProperty alchem:cites ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ResearchArea ;
            owl:onProperty alchem:research_areas ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Journal ;
            owl:onProperty alchem:journal ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:year ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:concepts ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:journal ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:cites ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:year ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:title ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:authorships ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:doi ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:doi ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:doi ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:funded_by ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Authorship ;
            owl:onProperty alchem:authorships ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:integer ;
            owl:onProperty alchem:number ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:number ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:journal ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Project ;
            owl:onProperty alchem:funded_by ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:number ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:integer ;
            owl:onProperty alchem:year ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:research_areas ],
        schema1:ScholarlyArticle ;
    skos:inScheme alchem:bibliographic .

alchem:PropertyValue a owl:Class ;
    rdfs:label "PropertyValue" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:quantity ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:conditions ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Condition ;
            owl:onProperty alchem:conditions ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:property ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:adsorbate_or_species ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationalSetup ;
            owl:onProperty alchem:computed_with ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:material ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:material ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:adsorbate_or_species ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:origin ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:property_detail ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:computed_with ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:computed_with ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:property ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:property_detail ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:quantity ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:origin ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:quantity ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Origin ;
            owl:onProperty alchem:origin ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:property ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:property_detail ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:adsorbate_or_species ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:material ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:material ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:quantity ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:conditions ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Condition ;
            owl:onProperty alchem:conditions ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:property ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:adsorbate_or_species ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:material ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationalSetup ;
            owl:onProperty alchem:computed_with ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:adsorbate_or_species ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:origin ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:property_detail ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:computed_with ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:computed_with ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:property ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:property_detail ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:quantity ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:site ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:origin ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:material ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:quantity ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Origin ;
            owl:onProperty alchem:origin ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:property ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:property_detail ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:adsorbate_or_species ] ;
    owl:disjointWith alchem:Finding ;
    skos:definition "One reported property value of one material under stated conditions — measured, computed or predicted. Every number the paper reports for its materials is a PropertyValue (main-text and SI tables included)." ;
    skos:inScheme alchem:observation .

alchem:Authorship a owl:Class ;
    rdfs:label "Authorship" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:position ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:position ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:equal_contribution ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:person ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:corresponding ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:co_first ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:boolean ;
            owl:onProperty alchem:corresponding ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Person ;
            owl:onProperty alchem:person ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:boolean ;
            owl:onProperty alchem:lab_marked ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:corresponding ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:affiliations ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:boolean ;
            owl:onProperty alchem:co_first ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:equal_contribution ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Organization ;
            owl:onProperty alchem:affiliations ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:integer ;
            owl:onProperty alchem:position ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:person ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:co_first ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:lab_marked ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:boolean ;
            owl:onProperty alchem:equal_contribution ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:lab_marked ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:equal_contribution ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:corresponding ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:co_first ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:boolean ;
            owl:onProperty alchem:corresponding ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Person ;
            owl:onProperty alchem:person ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:boolean ;
            owl:onProperty alchem:lab_marked ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:corresponding ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:affiliations ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:equal_contribution ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:boolean ;
            owl:onProperty alchem:co_first ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:position ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Organization ;
            owl:onProperty alchem:affiliations ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:integer ;
            owl:onProperty alchem:position ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:person ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:co_first ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:lab_marked ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:boolean ;
            owl:onProperty alchem:equal_contribution ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:lab_marked ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:position ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:person ] ;
    skos:definition "A person at one position of one paper, with the affiliations printed on that paper." ;
    skos:inScheme alchem:bibliographic .

alchem:MlFamily a owl:Class ;
    rdfs:label "MlFamily" ;
    owl:unionOf ( <https://w3id.org/alchem/MlFamily#neural_network_potential> <https://w3id.org/alchem/MlFamily#equivariant_or_graph_potential> <https://w3id.org/alchem/MlFamily#moment_tensor_potential> <https://w3id.org/alchem/MlFamily#gaussian_process> <https://w3id.org/alchem/MlFamily#graph_neural_network> <https://w3id.org/alchem/MlFamily#tree_ensemble> <https://w3id.org/alchem/MlFamily#linear_or_kernel> <https://w3id.org/alchem/MlFamily#feedforward_neural_network> <https://w3id.org/alchem/MlFamily#transformer_or_language_model> <https://w3id.org/alchem/MlFamily#generative_model> <https://w3id.org/alchem/MlFamily#nearest_neighbor> <https://w3id.org/alchem/MlFamily#other> ),
        ( <https://w3id.org/alchem/MlFamily#neural_network_potential> <https://w3id.org/alchem/MlFamily#equivariant_or_graph_potential> <https://w3id.org/alchem/MlFamily#moment_tensor_potential> <https://w3id.org/alchem/MlFamily#gaussian_process> <https://w3id.org/alchem/MlFamily#graph_neural_network> <https://w3id.org/alchem/MlFamily#tree_ensemble> <https://w3id.org/alchem/MlFamily#linear_or_kernel> <https://w3id.org/alchem/MlFamily#feedforward_neural_network> <https://w3id.org/alchem/MlFamily#transformer_or_language_model> <https://w3id.org/alchem/MlFamily#generative_model> <https://w3id.org/alchem/MlFamily#nearest_neighbor> <https://w3id.org/alchem/MlFamily#other> ) ;
    skos:inScheme alchem:ai ;
    linkml:permissible_values <https://w3id.org/alchem/MlFamily#equivariant_or_graph_potential>,
        <https://w3id.org/alchem/MlFamily#feedforward_neural_network>,
        <https://w3id.org/alchem/MlFamily#gaussian_process>,
        <https://w3id.org/alchem/MlFamily#generative_model>,
        <https://w3id.org/alchem/MlFamily#graph_neural_network>,
        <https://w3id.org/alchem/MlFamily#linear_or_kernel>,
        <https://w3id.org/alchem/MlFamily#moment_tensor_potential>,
        <https://w3id.org/alchem/MlFamily#nearest_neighbor>,
        <https://w3id.org/alchem/MlFamily#neural_network_potential>,
        <https://w3id.org/alchem/MlFamily#other>,
        <https://w3id.org/alchem/MlFamily#transformer_or_language_model>,
        <https://w3id.org/alchem/MlFamily#tree_ensemble> .

<https://w3id.org/alchem/roles/credit> a skos:ConceptScheme ;
    rdfs:label "CRediT contributor roles (as used here)" .

alchem:ComputationalMethod a owl:Class ;
    rdfs:label "ComputationalMethod" ;
    owl:unionOf ( <https://w3id.org/alchem/ComputationalMethod#dft> <https://w3id.org/alchem/ComputationalMethod#aimd> <https://w3id.org/alchem/ComputationalMethod#classical_md> <https://w3id.org/alchem/ComputationalMethod#reactive_md> <https://w3id.org/alchem/ComputationalMethod#mlip_md> <https://w3id.org/alchem/ComputationalMethod#grand_canonical_dft> <https://w3id.org/alchem/ComputationalMethod#microkinetic_modeling> <https://w3id.org/alchem/ComputationalMethod#monte_carlo> <https://w3id.org/alchem/ComputationalMethod#machine_learning_regression> <https://w3id.org/alchem/ComputationalMethod#active_learning_or_bayesian_optimization> <https://w3id.org/alchem/ComputationalMethod#high_throughput_screening> <https://w3id.org/alchem/ComputationalMethod#finite_element_or_continuum> <https://w3id.org/alchem/ComputationalMethod#other> ),
        ( <https://w3id.org/alchem/ComputationalMethod#dft> <https://w3id.org/alchem/ComputationalMethod#aimd> <https://w3id.org/alchem/ComputationalMethod#classical_md> <https://w3id.org/alchem/ComputationalMethod#reactive_md> <https://w3id.org/alchem/ComputationalMethod#mlip_md> <https://w3id.org/alchem/ComputationalMethod#grand_canonical_dft> <https://w3id.org/alchem/ComputationalMethod#microkinetic_modeling> <https://w3id.org/alchem/ComputationalMethod#monte_carlo> <https://w3id.org/alchem/ComputationalMethod#machine_learning_regression> <https://w3id.org/alchem/ComputationalMethod#active_learning_or_bayesian_optimization> <https://w3id.org/alchem/ComputationalMethod#high_throughput_screening> <https://w3id.org/alchem/ComputationalMethod#finite_element_or_continuum> <https://w3id.org/alchem/ComputationalMethod#other> ) ;
    skos:inScheme alchem:computation ;
    linkml:permissible_values <https://w3id.org/alchem/ComputationalMethod#active_learning_or_bayesian_optimization>,
        <https://w3id.org/alchem/ComputationalMethod#aimd>,
        <https://w3id.org/alchem/ComputationalMethod#classical_md>,
        <https://w3id.org/alchem/ComputationalMethod#dft>,
        <https://w3id.org/alchem/ComputationalMethod#finite_element_or_continuum>,
        <https://w3id.org/alchem/ComputationalMethod#grand_canonical_dft>,
        <https://w3id.org/alchem/ComputationalMethod#high_throughput_screening>,
        <https://w3id.org/alchem/ComputationalMethod#machine_learning_regression>,
        <https://w3id.org/alchem/ComputationalMethod#microkinetic_modeling>,
        <https://w3id.org/alchem/ComputationalMethod#mlip_md>,
        <https://w3id.org/alchem/ComputationalMethod#monte_carlo>,
        <https://w3id.org/alchem/ComputationalMethod#other>,
        <https://w3id.org/alchem/ComputationalMethod#reactive_md> .

alchem:authorships a owl:ObjectProperty ;
    rdfs:label "authorships" ;
    rdfs:domain alchem:Paper ;
    rdfs:range alchem:Authorship ;
    skos:inScheme alchem:bibliographic .

alchem:label a owl:DatatypeProperty .

alchem:quantity a owl:ObjectProperty ;
    rdfs:label "quantity" ;
    skos:inScheme alchem:core .

alchem:value a owl:DatatypeProperty,
        owl:ObjectProperty ;
    rdfs:label "value" ;
    skos:inScheme alchem:core .

alchem:ComputationalSetup a owl:Class ;
    rdfs:label "ComputationalSetup" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:purpose ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:md ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:purpose ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:performed_by ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:ml ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MdSettings ;
            owl:onProperty alchem:md ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:dft ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationalMethod ;
            owl:onProperty alchem:method ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:performed_by ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MlSettings ;
            owl:onProperty alchem:ml ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:method ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:dft ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:performed_by ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:DftSettings ;
            owl:onProperty alchem:dft ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:ml ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:method ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:model_systems ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:purpose ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:model_systems ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:md ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:software ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:software ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MlSettings ;
            owl:onProperty alchem:ml ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:method ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:dft ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:DftSettings ;
            owl:onProperty alchem:dft ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:performed_by ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:ml ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:method ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:model_systems ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:md ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:purpose ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:model_systems ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:software ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:software ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:purpose ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:md ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:purpose ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:performed_by ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:ml ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MdSettings ;
            owl:onProperty alchem:md ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:dft ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ComputationalMethod ;
            owl:onProperty alchem:method ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:performed_by ] ;
    skos:definition "One computational approach used in the paper (a DFT setup, an MD protocol, an ML model …)." ;
    skos:inScheme alchem:computation .

alchem:role a owl:ObjectProperty .

alchem:StrategyType a owl:Class ;
    rdfs:label "StrategyType" ;
    owl:unionOf ( <https://w3id.org/alchem/StrategyType#heteroatom_doping> <https://w3id.org/alchem/StrategyType#vacancy_engineering> <https://w3id.org/alchem/StrategyType#anion_engineering> <https://w3id.org/alchem/StrategyType#cation_substitution> <https://w3id.org/alchem/StrategyType#alloying_or_high_entropy> <https://w3id.org/alchem/StrategyType#single_atom_dispersion> <https://w3id.org/alchem/StrategyType#heterointerface_construction> <https://w3id.org/alchem/StrategyType#support_interaction> <https://w3id.org/alchem/StrategyType#strain_engineering> <https://w3id.org/alchem/StrategyType#facet_or_morphology_control> <https://w3id.org/alchem/StrategyType#surface_reconstruction> <https://w3id.org/alchem/StrategyType#surface_functionalization> <https://w3id.org/alchem/StrategyType#phase_engineering> <https://w3id.org/alchem/StrategyType#composition_optimization> <https://w3id.org/alchem/StrategyType#electrolyte_or_environment_engineering> <https://w3id.org/alchem/StrategyType#other> ),
        ( <https://w3id.org/alchem/StrategyType#heteroatom_doping> <https://w3id.org/alchem/StrategyType#vacancy_engineering> <https://w3id.org/alchem/StrategyType#anion_engineering> <https://w3id.org/alchem/StrategyType#cation_substitution> <https://w3id.org/alchem/StrategyType#alloying_or_high_entropy> <https://w3id.org/alchem/StrategyType#single_atom_dispersion> <https://w3id.org/alchem/StrategyType#heterointerface_construction> <https://w3id.org/alchem/StrategyType#support_interaction> <https://w3id.org/alchem/StrategyType#strain_engineering> <https://w3id.org/alchem/StrategyType#facet_or_morphology_control> <https://w3id.org/alchem/StrategyType#surface_reconstruction> <https://w3id.org/alchem/StrategyType#surface_functionalization> <https://w3id.org/alchem/StrategyType#phase_engineering> <https://w3id.org/alchem/StrategyType#composition_optimization> <https://w3id.org/alchem/StrategyType#electrolyte_or_environment_engineering> <https://w3id.org/alchem/StrategyType#other> ) ;
    skos:inScheme alchem:materials ;
    linkml:permissible_values <https://w3id.org/alchem/StrategyType#alloying_or_high_entropy>,
        <https://w3id.org/alchem/StrategyType#anion_engineering>,
        <https://w3id.org/alchem/StrategyType#cation_substitution>,
        <https://w3id.org/alchem/StrategyType#composition_optimization>,
        <https://w3id.org/alchem/StrategyType#electrolyte_or_environment_engineering>,
        <https://w3id.org/alchem/StrategyType#facet_or_morphology_control>,
        <https://w3id.org/alchem/StrategyType#heteroatom_doping>,
        <https://w3id.org/alchem/StrategyType#heterointerface_construction>,
        <https://w3id.org/alchem/StrategyType#other>,
        <https://w3id.org/alchem/StrategyType#phase_engineering>,
        <https://w3id.org/alchem/StrategyType#single_atom_dispersion>,
        <https://w3id.org/alchem/StrategyType#strain_engineering>,
        <https://w3id.org/alchem/StrategyType#support_interaction>,
        <https://w3id.org/alchem/StrategyType#surface_functionalization>,
        <https://w3id.org/alchem/StrategyType#surface_reconstruction>,
        <https://w3id.org/alchem/StrategyType#vacancy_engineering> .

alchem:dft a owl:ObjectProperty,
        skos:Concept ;
    rdfs:label "dft" ;
    skos:exactMatch wd:Q1048589 ;
    skos:inScheme alchem:computation,
        <https://w3id.org/alchem/vocab/ComputationalMethod> ;
    skos:prefLabel "dft"@en .

alchem:element a owl:DatatypeProperty .

alchem:site a owl:DatatypeProperty .

alchem:statement a owl:DatatypeProperty .

alchem:title a owl:DatatypeProperty ;
    rdfs:label "title" ;
    skos:inScheme alchem:bibliographic,
        alchem:extraction .

<https://w3id.org/alchem/vocab/MaterialClass> a skos:ConceptScheme .

alchem:MaterialClass a owl:Class ;
    rdfs:label "MaterialClass" ;
    owl:unionOf ( <https://w3id.org/alchem/MaterialClass#metal_or_alloy> <https://w3id.org/alchem/MaterialClass#high_entropy_alloy> <https://w3id.org/alchem/MaterialClass#noble_metal> <https://w3id.org/alchem/MaterialClass#single_atom_catalyst> <https://w3id.org/alchem/MaterialClass#oxide> <https://w3id.org/alchem/MaterialClass#perovskite_oxide> <https://w3id.org/alchem/MaterialClass#nitride> <https://w3id.org/alchem/MaterialClass#carbide> <https://w3id.org/alchem/MaterialClass#phosphide> <https://w3id.org/alchem/MaterialClass#sulfide_or_chalcogenide> <https://w3id.org/alchem/MaterialClass#layered_double_hydroxide_or_hydroxide> <https://w3id.org/alchem/MaterialClass#two_dimensional_material> <https://w3id.org/alchem/MaterialClass#carbon_material> <https://w3id.org/alchem/MaterialClass#porous_framework> <https://w3id.org/alchem/MaterialClass#polymer_or_molecular> <https://w3id.org/alchem/MaterialClass#silicon_or_silica> <https://w3id.org/alchem/MaterialClass#composite> <https://w3id.org/alchem/MaterialClass#molecule_or_adsorbate> <https://w3id.org/alchem/MaterialClass#other> ),
        ( <https://w3id.org/alchem/MaterialClass#metal_or_alloy> <https://w3id.org/alchem/MaterialClass#high_entropy_alloy> <https://w3id.org/alchem/MaterialClass#noble_metal> <https://w3id.org/alchem/MaterialClass#single_atom_catalyst> <https://w3id.org/alchem/MaterialClass#oxide> <https://w3id.org/alchem/MaterialClass#perovskite_oxide> <https://w3id.org/alchem/MaterialClass#nitride> <https://w3id.org/alchem/MaterialClass#carbide> <https://w3id.org/alchem/MaterialClass#phosphide> <https://w3id.org/alchem/MaterialClass#sulfide_or_chalcogenide> <https://w3id.org/alchem/MaterialClass#layered_double_hydroxide_or_hydroxide> <https://w3id.org/alchem/MaterialClass#two_dimensional_material> <https://w3id.org/alchem/MaterialClass#carbon_material> <https://w3id.org/alchem/MaterialClass#porous_framework> <https://w3id.org/alchem/MaterialClass#polymer_or_molecular> <https://w3id.org/alchem/MaterialClass#silicon_or_silica> <https://w3id.org/alchem/MaterialClass#composite> <https://w3id.org/alchem/MaterialClass#molecule_or_adsorbate> <https://w3id.org/alchem/MaterialClass#other> ) ;
    skos:definition "Broad classes, aligned with the site's Research Map material concepts and extended." ;
    skos:inScheme alchem:materials ;
    linkml:permissible_values <https://w3id.org/alchem/MaterialClass#carbide>,
        <https://w3id.org/alchem/MaterialClass#carbon_material>,
        <https://w3id.org/alchem/MaterialClass#composite>,
        <https://w3id.org/alchem/MaterialClass#high_entropy_alloy>,
        <https://w3id.org/alchem/MaterialClass#layered_double_hydroxide_or_hydroxide>,
        <https://w3id.org/alchem/MaterialClass#metal_or_alloy>,
        <https://w3id.org/alchem/MaterialClass#molecule_or_adsorbate>,
        <https://w3id.org/alchem/MaterialClass#nitride>,
        <https://w3id.org/alchem/MaterialClass#noble_metal>,
        <https://w3id.org/alchem/MaterialClass#other>,
        <https://w3id.org/alchem/MaterialClass#oxide>,
        <https://w3id.org/alchem/MaterialClass#perovskite_oxide>,
        <https://w3id.org/alchem/MaterialClass#phosphide>,
        <https://w3id.org/alchem/MaterialClass#polymer_or_molecular>,
        <https://w3id.org/alchem/MaterialClass#porous_framework>,
        <https://w3id.org/alchem/MaterialClass#silicon_or_silica>,
        <https://w3id.org/alchem/MaterialClass#single_atom_catalyst>,
        <https://w3id.org/alchem/MaterialClass#sulfide_or_chalcogenide>,
        <https://w3id.org/alchem/MaterialClass#two_dimensional_material> .

<https://w3id.org/alchem/vocab/ReactionType> a skos:ConceptScheme .

alchem:ContributionRole a owl:Class ;
    rdfs:label "ContributionRole" ;
    owl:unionOf ( credit:conceptualization credit:data-curation credit:formal-analysis credit:funding-acquisition credit:investigation credit:methodology credit:project-administration credit:resources credit:software credit:supervision credit:validation credit:visualization credit:writing-original-draft credit:writing-review-editing <https://w3id.org/alchem/role/computation> <https://w3id.org/alchem/role/synthesis> <https://w3id.org/alchem/role/sample_design> <https://w3id.org/alchem/role/characterization> <https://w3id.org/alchem/role/electrochemical_testing> <https://w3id.org/alchem/role/device_testing> <https://w3id.org/alchem/role/experiment> <https://w3id.org/alchem/role/discussion> ) ;
    skos:definition "CRediT roles (https://credit.niso.org/) and the lab's finer roles. The finer roles are a local SKOS scheme (generated/roles.skos.ttl) with skos:broader to a CRediT role, never an exact match." ;
    skos:inScheme alchem:graph ;
    linkml:permissible_values credit:conceptualization,
        credit:data-curation,
        credit:formal-analysis,
        credit:funding-acquisition,
        credit:investigation,
        credit:methodology,
        credit:project-administration,
        credit:resources,
        credit:software,
        credit:supervision,
        credit:validation,
        credit:visualization,
        credit:writing-original-draft,
        credit:writing-review-editing,
        <https://w3id.org/alchem/role/characterization>,
        <https://w3id.org/alchem/role/computation>,
        <https://w3id.org/alchem/role/device_testing>,
        <https://w3id.org/alchem/role/discussion>,
        <https://w3id.org/alchem/role/electrochemical_testing>,
        <https://w3id.org/alchem/role/experiment>,
        <https://w3id.org/alchem/role/sample_design>,
        <https://w3id.org/alchem/role/synthesis> .

alchem:ReactionType a owl:Class ;
    rdfs:label "ReactionType" ;
    owl:unionOf ( <https://w3id.org/alchem/ReactionType#HER> <https://w3id.org/alchem/ReactionType#OER> <https://w3id.org/alchem/ReactionType#ORR> <https://w3id.org/alchem/ReactionType#overall_water_splitting> <https://w3id.org/alchem/ReactionType#seawater_electrolysis> <https://w3id.org/alchem/ReactionType#CO2RR> <https://w3id.org/alchem/ReactionType#NO3RR> <https://w3id.org/alchem/ReactionType#NRR> <https://w3id.org/alchem/ReactionType#H2O2_production> <https://w3id.org/alchem/ReactionType#CER> <https://w3id.org/alchem/ReactionType#metal_air_or_metal_CO2_battery> <https://w3id.org/alchem/ReactionType#li_or_na_ion_battery> <https://w3id.org/alchem/ReactionType#zinc_battery> <https://w3id.org/alchem/ReactionType#thermal_catalysis> <https://w3id.org/alchem/ReactionType#dry_reforming> <https://w3id.org/alchem/ReactionType#biomass_conversion> <https://w3id.org/alchem/ReactionType#photoelectrochemical> <https://w3id.org/alchem/ReactionType#adsorption_or_separation> <https://w3id.org/alchem/ReactionType#corrosion> <https://w3id.org/alchem/ReactionType#thin_film_growth> <https://w3id.org/alchem/ReactionType#oxidation> <https://w3id.org/alchem/ReactionType#post_cmp_cleaning> <https://w3id.org/alchem/ReactionType#other> ),
        ( <https://w3id.org/alchem/ReactionType#HER> <https://w3id.org/alchem/ReactionType#OER> <https://w3id.org/alchem/ReactionType#ORR> <https://w3id.org/alchem/ReactionType#overall_water_splitting> <https://w3id.org/alchem/ReactionType#seawater_electrolysis> <https://w3id.org/alchem/ReactionType#CO2RR> <https://w3id.org/alchem/ReactionType#NO3RR> <https://w3id.org/alchem/ReactionType#NRR> <https://w3id.org/alchem/ReactionType#H2O2_production> <https://w3id.org/alchem/ReactionType#CER> <https://w3id.org/alchem/ReactionType#metal_air_or_metal_CO2_battery> <https://w3id.org/alchem/ReactionType#li_or_na_ion_battery> <https://w3id.org/alchem/ReactionType#zinc_battery> <https://w3id.org/alchem/ReactionType#thermal_catalysis> <https://w3id.org/alchem/ReactionType#dry_reforming> <https://w3id.org/alchem/ReactionType#biomass_conversion> <https://w3id.org/alchem/ReactionType#photoelectrochemical> <https://w3id.org/alchem/ReactionType#adsorption_or_separation> <https://w3id.org/alchem/ReactionType#corrosion> <https://w3id.org/alchem/ReactionType#thin_film_growth> <https://w3id.org/alchem/ReactionType#oxidation> <https://w3id.org/alchem/ReactionType#post_cmp_cleaning> <https://w3id.org/alchem/ReactionType#other> ) ;
    skos:inScheme alchem:observation ;
    linkml:permissible_values <https://w3id.org/alchem/ReactionType#CER>,
        <https://w3id.org/alchem/ReactionType#CO2RR>,
        <https://w3id.org/alchem/ReactionType#H2O2_production>,
        <https://w3id.org/alchem/ReactionType#HER>,
        <https://w3id.org/alchem/ReactionType#NO3RR>,
        <https://w3id.org/alchem/ReactionType#NRR>,
        <https://w3id.org/alchem/ReactionType#OER>,
        <https://w3id.org/alchem/ReactionType#ORR>,
        <https://w3id.org/alchem/ReactionType#adsorption_or_separation>,
        <https://w3id.org/alchem/ReactionType#biomass_conversion>,
        <https://w3id.org/alchem/ReactionType#corrosion>,
        <https://w3id.org/alchem/ReactionType#dry_reforming>,
        <https://w3id.org/alchem/ReactionType#li_or_na_ion_battery>,
        <https://w3id.org/alchem/ReactionType#metal_air_or_metal_CO2_battery>,
        <https://w3id.org/alchem/ReactionType#other>,
        <https://w3id.org/alchem/ReactionType#overall_water_splitting>,
        <https://w3id.org/alchem/ReactionType#oxidation>,
        <https://w3id.org/alchem/ReactionType#photoelectrochemical>,
        <https://w3id.org/alchem/ReactionType#post_cmp_cleaning>,
        <https://w3id.org/alchem/ReactionType#seawater_electrolysis>,
        <https://w3id.org/alchem/ReactionType#thermal_catalysis>,
        <https://w3id.org/alchem/ReactionType#thin_film_growth>,
        <https://w3id.org/alchem/ReactionType#zinc_battery> .

alchem:Evidence a owl:Class ;
    rdfs:label "Evidence" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:locator ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:locator ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:quote ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:quote ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:integer ;
            owl:onProperty alchem:page ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:document ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:DocumentKind ;
            owl:onProperty alchem:document ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:page ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:page ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:quote ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:locator ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:document ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:page ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:quote ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:locator ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:locator ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:document ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:locator ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:quote ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:quote ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:integer ;
            owl:onProperty alchem:page ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:document ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:DocumentKind ;
            owl:onProperty alchem:document ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:page ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:page ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:page ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:quote ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:locator ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:document ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:locator ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:locator ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:quote ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:quote ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:integer ;
            owl:onProperty alchem:page ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:document ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:DocumentKind ;
            owl:onProperty alchem:document ] ;
    skos:definition "Where a statement comes from: the document (main text or SI), the page (PDF) or paragraph number (DOCX), the section / figure / table label, and a short verbatim quote (≤ 300 characters) that supports it." ;
    skos:exactMatch prov:Entity ;
    skos:inScheme alchem:core .

alchem:observation a owl:DatatypeProperty ;
    rdfs:label "observation" ;
    skos:definition "what it showed, specifically" ;
    skos:inScheme alchem:observation .

alchem:Quantity a owl:Class ;
    rdfs:label "Quantity" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:allValuesFrom xsd:float ;
            owl:onProperty alchem:value ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:value_min ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:unit ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:value ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:value_min ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:value_max ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:uncertainty ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:float ;
            owl:onProperty alchem:uncertainty ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:value_text ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:unit ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:uncertainty ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:value_max ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:value_text ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:value_text ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:unit ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:value ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:float ;
            owl:onProperty alchem:value_max ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:float ;
            owl:onProperty alchem:value_min ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:float ;
            owl:onProperty alchem:uncertainty ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:value_text ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:unit ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:uncertainty ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:value_max ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:value_text ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:unit ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:value ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:float ;
            owl:onProperty alchem:value_max ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:float ;
            owl:onProperty alchem:value_min ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:float ;
            owl:onProperty alchem:value ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:value_min ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:value_text ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:unit ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:value ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:value_min ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:value_max ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:uncertainty ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:value_max ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:uncertainty ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:float ;
            owl:onProperty alchem:uncertainty ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:value_text ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:unit ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:uncertainty ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:value_max ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:value_text ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:unit ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:value ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:float ;
            owl:onProperty alchem:value_max ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:value_text ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:float ;
            owl:onProperty alchem:value_min ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:float ;
            owl:onProperty alchem:value ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:value_min ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:unit ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:value ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:value_min ] ;
    skos:definition "A value with its unit, as reported. `value` is the number when the paper gives one number; `value_min` / `value_max` hold ranges; `value_text` keeps the printed form (e.g. \"~0.12\", \"<5\", \"1.2 × 10^-3\")." ;
    skos:exactMatch <http://qudt.org/schema/qudt/QuantityValue> ;
    skos:inScheme alchem:core .

alchem:name a owl:DatatypeProperty .

alchem:MaterialSystem a owl:Class ;
    rdfs:label "MaterialSystem" ;
    rdfs:subClassOf [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:derived_from ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:crystal_structure ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:morphology ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:components ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:material_class ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Defect ;
            owl:onProperty alchem:defects ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:external_ids ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:material_class_detail ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:components ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:facet ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:crystal_structure ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:morphology ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialRole ;
            owl:onProperty alchem:role ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:role ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:support ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:size ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:defects ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:support ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:facet ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:morphology ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ElementAmount ;
            owl:onProperty alchem:composition ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:external_ids ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:size ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:derived_from ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Dopant ;
            owl:onProperty alchem:dopants ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:formula ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:role ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:crystal_structure ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:is_computational_model ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:formula ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:material_class_detail ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:material_class_detail ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:size ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:formula ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:material_class ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:dopants ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:is_computational_model ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:support ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:boolean ;
            owl:onProperty alchem:is_computational_model ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialClass ;
            owl:onProperty alchem:material_class ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:composition ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:facet ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:derived_from ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:derived_from ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:derived_from ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:crystal_structure ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:morphology ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:components ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:material_class ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Defect ;
            owl:onProperty alchem:defects ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:external_ids ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:material_class_detail ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:components ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:facet ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:crystal_structure ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:morphology ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialRole ;
            owl:onProperty alchem:role ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:role ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:defects ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialSystem ;
            owl:onProperty alchem:support ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:size ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:support ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:facet ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:morphology ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:ElementAmount ;
            owl:onProperty alchem:composition ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:name ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:external_ids ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Quantity ;
            owl:onProperty alchem:size ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:derived_from ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Dopant ;
            owl:onProperty alchem:dopants ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:crystal_structure ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:formula ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:role ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:is_computational_model ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:formula ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:material_class_detail ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:size ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:Evidence ;
            owl:onProperty alchem:evidence ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:formula ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:material_class ],
        [ a owl:Restriction ;
            owl:minCardinality 1 ;
            owl:onProperty alchem:id ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:dopants ],
        [ a owl:Restriction ;
            owl:maxCardinality 1 ;
            owl:onProperty alchem:is_computational_model ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:material_class_detail ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:support ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:boolean ;
            owl:onProperty alchem:is_computational_model ],
        [ a owl:Restriction ;
            owl:allValuesFrom alchem:MaterialClass ;
            owl:onProperty alchem:material_class ],
        [ a owl:Restriction ;
            owl:minCardinality 0 ;
            owl:onProperty alchem:composition ],
        [ a owl:Restriction ;
            owl:allValuesFrom xsd:string ;
            owl:onProperty alchem:facet ] ;
    owl:disjointWith alchem:Characterization,
        alchem:ComputationalSetup,
        alchem:DesignStrategy,
        alchem:Finding,
        alchem:PropertyValue,
        alchem:ReactionStudy,
        alchem:SynthesisProcess ;
    skos:definition "One material or model system as the paper names it, e.g. \"W-NiFe LDH\", \"Re-doped SrZrIrO3 (Re-SZIO)\", \"PtCo/N-C\", \"Ni0.05Cu0.70Fe0.10Co0.10Zn0.05 HEA (111) slab\". Pristine and modified forms are separate systems linked by `derived_from`. Computational models (slabs, clusters, supercells) are systems too." ;
    skos:inScheme alchem:materials .

alchem:evidence a owl:ObjectProperty .

alchem:computation a owl:ObjectProperty,
        alchem:Origin .

alchem:materials a owl:ObjectProperty ;
    rdfs:range alchem:MaterialSystem .

alchem:id a owl:DatatypeProperty .

[] a owl:AllDifferent ;
    owl:distinctMembers ( alchem:experiment alchem:computation alchem:ml_prediction alchem:literature ) .

[] a owl:Restriction ;
    rdfs:subClassOf alchem:ComputationalWork ;
    owl:onProperty alchem:reports ;
    owl:someValuesFrom alchem:SimulationSetup .

[] a owl:Restriction ;
    rdfs:subClassOf alchem:ExperimentalWork ;
    owl:onProperty alchem:reports ;
    owl:someValuesFrom alchem:ExperimentalValue .

[] rdfs:subClassOf alchem:ComputationExperimentWork ;
    owl:intersectionOf ( alchem:ComputationalWork alchem:ExperimentalWork ) .

[] a owl:AllDisjointClasses ;
    owl:members ( alchem:Paper alchem:Authorship alchem:Person alchem:Organization ) .

[] a owl:Restriction ;
    rdfs:subClassOf alchem:PI ;
    owl:hasValue <https://w3id.org/alchem/LabRole#pi> ;
    owl:onProperty alchem:lab_role .

[] a owl:Restriction ;
    rdfs:subClassOf alchem:LabMember ;
    owl:hasValue <https://w3id.org/alchem/LabRole#member> ;
    owl:onProperty alchem:lab_role .

[] a owl:Restriction ;
    rdfs:subClassOf alchem:Alumnus ;
    owl:hasValue <https://w3id.org/alchem/LabRole#alumni> ;
    owl:onProperty alchem:lab_role .

[] a owl:Restriction ;
    rdfs:subClassOf alchem:ExternalCoauthor ;
    owl:hasValue <https://w3id.org/alchem/LabRole#external> ;
    owl:onProperty alchem:lab_role .

[] a owl:AllDisjointClasses ;
    owl:members ( alchem:University alchem:ResearchInstitute alchem:Company ) .

[] a owl:Restriction ;
    rdfs:subClassOf alchem:University ;
    owl:hasValue <https://w3id.org/alchem/OrgKind#university> ;
    owl:onProperty alchem:org_kind .

[] a owl:Restriction ;
    rdfs:subClassOf alchem:ResearchInstitute ;
    owl:hasValue <https://w3id.org/alchem/OrgKind#institute> ;
    owl:onProperty alchem:org_kind .

[] a owl:Restriction ;
    rdfs:subClassOf alchem:Company ;
    owl:hasValue <https://w3id.org/alchem/OrgKind#company> ;
    owl:onProperty alchem:org_kind .

[] a owl:Restriction ;
    rdfs:subClassOf alchem:ForeignOrganization ;
    owl:onProperty alchem:located_in ;
    owl:someValuesFrom alchem:ForeignCountry .

[] a owl:Restriction ;
    rdfs:subClassOf alchem:ComputedValue ;
    owl:onProperty alchem:computed_with ;
    owl:someValuesFrom alchem:SimulationSetup .

[] a owl:AllDifferent ;
    owl:distinctMembers ( alchem:dft alchem:grand_canonical_dft alchem:aimd alchem:classical_md alchem:reactive_md alchem:mlip_md alchem:monte_carlo alchem:microkinetic_modeling alchem:finite_element_or_continuum alchem:machine_learning_regression alchem:active_learning_or_bayesian_optimization alchem:high_throughput_screening alchem:other ) .