@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix dcterms: <http://purl.org/dc/terms/> .
@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 owl: <http://www.w3.org/2002/07/owl#> .
@prefix matsci: <https://w3id.org/matsci-sam/metadata#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://w3id.org/matsci-sam/metadata/matcore#snapshot> a dcterms:Standard ;
  dcterms:title "Towards MatCore: A Unified Metadata Standard for Materials Science"@en ;
  dcterms:bibliographicCitation "Greenberg et al. (2025)" ;
  dcterms:identifier "arXiv:2502.07106v1" ;
  dcterms:date "2025-02-10"^^xsd:date ;
  dcterms:source <https://arxiv.org/abs/2502.07106v1> ;
  rdfs:comment "This is a MatSci-SAM transcription of preliminary tables in Figures 3 and 5. It is not an official or current MatCore release."@en .

<https://w3id.org/matsci-sam/metadata/matcore#minimal> a matsci:MetadataProfile ;
  rdfs:label "Minimal MatCore Metadata"@en ;
  rdfs:comment "Applies to every computational dataset in the paper's model."@en ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#creator> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#title> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#date> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#description> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#disclaimer> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#material> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#calculation-type> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#simulation-conditions> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#method> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#software-code> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#software-files> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#source-citation> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#doi> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#funding> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#matcore-version> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#matcore-id> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#matcore-date> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#license> .

<https://w3id.org/matsci-sam/metadata/matcore#dft> a matsci:MetadataProfile ;
  rdfs:label "DFT method-specific metadata"@en ;
  rdfs:comment "An optional second-tier profile for density functional theory datasets."@en ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#xc-functional> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#potential> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#calculation-physics> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#basis-set> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#k-points> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#k-smearing> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#self-consistent-field-convergence> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#state-occupations> ;
  dcterms:hasPart <https://w3id.org/matsci-sam/metadata/matcore#relaxation-convergence> .

<https://w3id.org/matsci-sam/metadata/matcore#creator> a rdf:Property ;
  rdfs:label "Creator"@en ;
  rdfs:comment "Authors who generated the data and their institutional affiliations."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "creator" ;
  matsci:required true ;
  owl:equivalentProperty dcterms:creator .

<https://w3id.org/matsci-sam/metadata/matcore#title> a rdf:Property ;
  rdfs:label "Title"@en ;
  rdfs:comment "Title of the dataset."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "title" ;
  matsci:required true ;
  owl:equivalentProperty dcterms:title .

<https://w3id.org/matsci-sam/metadata/matcore#date> a rdf:Property ;
  rdfs:label "Date"@en ;
  rdfs:comment "Date or dates when the dataset was created."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "date" ;
  matsci:required true ;
  owl:equivalentProperty dcterms:date .

<https://w3id.org/matsci-sam/metadata/matcore#description> a rdf:Property ;
  rdfs:label "Description"@en ;
  rdfs:comment "Brief description of the dataset."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "description" ;
  matsci:required true ;
  owl:equivalentProperty dcterms:description .

<https://w3id.org/matsci-sam/metadata/matcore#disclaimer> a rdf:Property ;
  rdfs:label "Disclaimer"@en ;
  rdfs:comment "Intended uses, applicability, or known limitations supplied by the author."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "disclaimer" ;
  matsci:required false .

<https://w3id.org/matsci-sam/metadata/matcore#material> a rdf:Property ;
  rdfs:label "Material"@en ;
  rdfs:comment "Material represented by the data, including composition or chemistry range, structure, and microstructure."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "material" ;
  matsci:required true ;
  rdfs:range <https://w3id.org/matsci-sam/vocabulary> .

<https://w3id.org/matsci-sam/metadata/matcore#calculation-type> a rdf:Property ;
  rdfs:label "Calculation type"@en ;
  rdfs:comment "Type of calculation, such as static, dynamic, or sampling."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "calculation-type" ;
  matsci:required true .

<https://w3id.org/matsci-sam/metadata/matcore#simulation-conditions> a rdf:Property ;
  rdfs:label "Simulation conditions"@en ;
  rdfs:comment "Environmental and boundary conditions, including an ensemble and values such as pressure or temperature where applicable."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "simulation-conditions" ;
  matsci:required true .

<https://w3id.org/matsci-sam/metadata/matcore#method> a rdf:Property ;
  rdfs:label "Method"@en ;
  rdfs:comment "Computational materials-science method used, such as DFT, GW, BSE, molecular dynamics, derivative methods, or machine learning."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "method" ;
  matsci:required true .

<https://w3id.org/matsci-sam/metadata/matcore#software-code> a rdf:Property ;
  rdfs:label "Software code"@en ;
  rdfs:comment "Software name and version used to generate the data, with a DOI when available."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "software-code" ;
  matsci:required true .

<https://w3id.org/matsci-sam/metadata/matcore#software-files> a rdf:Property ;
  rdfs:label "Software files"@en ;
  rdfs:comment "Input or run files, their description, and suitably sized sample data files when available."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "software-files" ;
  matsci:required false .

<https://w3id.org/matsci-sam/metadata/matcore#source-citation> a rdf:Property ;
  rdfs:label "Source citation"@en ;
  rdfs:comment "Citation or DOI for sources that describe the data."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "Source-citation" ;
  matsci:required false ;
  owl:equivalentProperty dcterms:bibliographicCitation .

<https://w3id.org/matsci-sam/metadata/matcore#doi> a rdf:Property ;
  rdfs:label "DOI"@en ;
  rdfs:comment "Dataset DOI and repository location when available and distinct from the associated publication."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "doi" ;
  matsci:required false ;
  rdfs:subPropertyOf dcterms:identifier .

<https://w3id.org/matsci-sam/metadata/matcore#funding> a rdf:Property ;
  rdfs:label "Funding"@en ;
  rdfs:comment "Project funding sources, preferably using Crossref funder designations when available."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "funding" ;
  matsci:required false .

<https://w3id.org/matsci-sam/metadata/matcore#matcore-version> a rdf:Property ;
  rdfs:label "MatCore version"@en ;
  rdfs:comment "Version of the MatCore standard used for the metadata document."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "matcore-version" ;
  matsci:required true .

<https://w3id.org/matsci-sam/metadata/matcore#matcore-id> a rdf:Property ;
  rdfs:label "MatCore ID"@en ;
  rdfs:comment "MatCore identifier assigned to the dataset."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "matcore-id" ;
  matsci:required true .

<https://w3id.org/matsci-sam/metadata/matcore#matcore-date> a rdf:Property ;
  rdfs:label "MatCore date"@en ;
  rdfs:comment "Date when the MatCore metadata document was created."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "matcore-date" ;
  matsci:required true .

<https://w3id.org/matsci-sam/metadata/matcore#license> a rdf:Property ;
  rdfs:label "License"@en ;
  rdfs:comment "Dataset license expressed using an SPDX license identifier."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#minimal> ;
  matsci:sourceKey "license" ;
  matsci:required true ;
  rdfs:subPropertyOf dcterms:license .

<https://w3id.org/matsci-sam/metadata/matcore#xc-functional> a rdf:Property ;
  rdfs:label "Exchange-correlation functional"@en ;
  rdfs:comment "Exchange-correlation functional, such as LDA, GGA, or hybrid, plus relevant parameters such as hybrid mixing."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#dft> ;
  matsci:sourceKey "xc-functional" ;
  matsci:required true .

<https://w3id.org/matsci-sam/metadata/matcore#potential> a rdf:Property ;
  rdfs:label "Potential"@en ;
  rdfs:comment "Potential type and details, including all-electron, pseudopotential, or PAW; valence-electron count and pseudopotential identity or type where applicable."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#dft> ;
  matsci:sourceKey "potential" ;
  matsci:required true .

<https://w3id.org/matsci-sam/metadata/matcore#calculation-physics> a rdf:Property ;
  rdfs:label "Calculation physics"@en ;
  rdfs:comment "Physical effects included in the calculation, such as spin polarization, relativistic effects, or noncollinear spin."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#dft> ;
  matsci:sourceKey "calculation-physics" ;
  matsci:required false .

<https://w3id.org/matsci-sam/metadata/matcore#basis-set> a rdf:Property ;
  rdfs:label "Basis set"@en ;
  rdfs:comment "Basis type and its defining parameters, such as plane-wave cutoff or the number and type of localized basis functions."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#dft> ;
  matsci:sourceKey "basis-set" ;
  matsci:required true .

<https://w3id.org/matsci-sam/metadata/matcore#k-points> a rdf:Property ;
  rdfs:label "K-points"@en ;
  rdfs:comment "Reciprocal-space mesh and type, such as gamma-centered or Monkhorst-Pack, for periodic systems."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#dft> ;
  matsci:sourceKey "k-points" ;
  matsci:required false .

<https://w3id.org/matsci-sam/metadata/matcore#k-smearing> a rdf:Property ;
  rdfs:label "K-point smearing"@en ;
  rdfs:comment "Smearing function and reciprocal-space integration algorithm."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#dft> ;
  matsci:sourceKey "k-smearing" ;
  matsci:required false .

<https://w3id.org/matsci-sam/metadata/matcore#self-consistent-field-convergence> a rdf:Property ;
  rdfs:label "Self-consistent-field convergence"@en ;
  rdfs:comment "Self-consistent-field mixing scheme and convergence tolerance."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#dft> ;
  matsci:sourceKey "Self-consistent-field-convergence" ;
  matsci:required false .

<https://w3id.org/matsci-sam/metadata/matcore#state-occupations> a rdf:Property ;
  rdfs:label "State occupations"@en ;
  rdfs:comment "Special treatment of state occupations, including finite-temperature or DeltaSCF occupations when applicable."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#dft> ;
  matsci:sourceKey "state-occupations" ;
  matsci:required false .

<https://w3id.org/matsci-sam/metadata/matcore#relaxation-convergence> a rdf:Property ;
  rdfs:label "Relaxation convergence"@en ;
  rdfs:comment "Convergence criteria used when the dataset results from a structural relaxation."@en ;
  dcterms:isPartOf <https://w3id.org/matsci-sam/metadata/matcore#dft> ;
  matsci:sourceKey "relaxation-convergence" ;
  matsci:required false .