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mdo-calculation.owl
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mdo-calculation.owl
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<?xml version="1.0"?>
<rdf:RDF xmlns="https://w3id.org/mdo/calculation/"
xml:base="https://w3id.org/mdo/calculation/"
xmlns:owl="http://www.w3.org/2002/07/owl#"
xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
xmlns:xml="http://www.w3.org/XML/1998/namespace"
xmlns:xsd="http://www.w3.org/2001/XMLSchema#"
xmlns:core="https://w3id.org/mdo/core/"
xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#"
xmlns:vann="http://purl.org/vocab/vann/"
xmlns:dcterms="http://purl.org/dc/terms/">
<owl:Ontology rdf:about="https://w3id.org/mdo/calculation/">
<owl:versionIRI rdf:resource="https://w3id.org/mdo/calculation/1.1/"/>
<owl:imports rdf:resource="https://w3id.org/mdo/core/1.1/"/>
<dcterms:contributor rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Patrick Lambrix</dcterms:contributor>
<dcterms:contributor rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Rickard Armiento</dcterms:contributor>
<dcterms:created>2019-11-07</dcterms:created>
<dcterms:creator rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Huanyu Li</dcterms:creator>
<dcterms:license>https://github.com/LiUSemWeb/Materials-Design-Ontology/blob/master/LICENSE</dcterms:license>
<dcterms:title xml:lang="en">Materials Design Ontology - Calculation Module</dcterms:title>
<vann:preferredNamespacePrefix>calculation</vann:preferredNamespacePrefix>
<vann:preferredNamespaceUri rdf:datatype="http://www.w3.org/2001/XMLSchema#string">https://w3id.org/mdo/calculation/1.1/</vann:preferredNamespaceUri>
<rdfs:comment xml:lang="en">This is the calculation module of Materials Design Ontology.</rdfs:comment>
<rdfs:seeAlso>https://github.com/LiUSemWeb/Materials-Design-Ontology</rdfs:seeAlso>
<owl:versionInfo rdf:datatype="http://www.w3.org/2001/XMLSchema#string">1.1</owl:versionInfo>
</owl:Ontology>
<!--
///////////////////////////////////////////////////////////////////////////////////////
//
// Annotation properties
//
///////////////////////////////////////////////////////////////////////////////////////
-->
<!-- http://purl.org/dc/terms/contributor -->
<owl:AnnotationProperty rdf:about="http://purl.org/dc/terms/contributor"/>
<!-- http://purl.org/dc/terms/created -->
<owl:AnnotationProperty rdf:about="http://purl.org/dc/terms/created"/>
<!-- http://purl.org/dc/terms/creator -->
<owl:AnnotationProperty rdf:about="http://purl.org/dc/terms/creator"/>
<!-- http://purl.org/dc/terms/license -->
<owl:AnnotationProperty rdf:about="http://purl.org/dc/terms/license"/>
<!-- http://purl.org/dc/terms/title -->
<owl:AnnotationProperty rdf:about="http://purl.org/dc/terms/title"/>
<!-- http://purl.org/vocab/vann/preferredNamespacePrefix -->
<owl:AnnotationProperty rdf:about="http://purl.org/vocab/vann/preferredNamespacePrefix"/>
<!-- http://purl.org/vocab/vann/preferredNamespaceUri -->
<owl:AnnotationProperty rdf:about="http://purl.org/vocab/vann/preferredNamespaceUri"/>
<!--
///////////////////////////////////////////////////////////////////////////////////////
//
// Object Properties
//
///////////////////////////////////////////////////////////////////////////////////////
-->
<!-- https://w3id.org/mdo/calculation/hasComputationalMethod -->
<owl:ObjectProperty rdf:about="https://w3id.org/mdo/calculation/hasComputationalMethod">
<rdfs:domain rdf:resource="https://w3id.org/mdo/core/Calculation"/>
<rdfs:range rdf:resource="https://w3id.org/mdo/calculation/ComputationalMethod"/>
<rdfs:comment xml:lang="en">hasComputationalMethod represents the relationship between a calculation and a computational method it uses.</rdfs:comment>
<rdfs:label xml:lang="en">has computational method</rdfs:label>
</owl:ObjectProperty>
<!-- https://w3id.org/mdo/calculation/hasParameter -->
<owl:ObjectProperty rdf:about="https://w3id.org/mdo/calculation/hasParameter">
<rdfs:domain rdf:resource="https://w3id.org/mdo/calculation/ComputationalMethod"/>
<rdfs:range rdf:resource="https://w3id.org/mdo/calculation/ComputationalMethodParameter"/>
<rdfs:comment xml:lang="en">hasParameter represents the relationship between a calculation and the parameters it has.</rdfs:comment>
<rdfs:label xml:lang="en">has parameter</rdfs:label>
</owl:ObjectProperty>
<!-- https://w3id.org/mdo/calculation/hasXCFunctional -->
<owl:ObjectProperty rdf:about="https://w3id.org/mdo/calculation/hasXCFunctional">
<rdfs:domain rdf:resource="https://w3id.org/mdo/calculation/DensityFunctionalTheoryMethod"/>
<rdfs:range rdf:resource="https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional"/>
<rdfs:comment xml:lang="en">hasXCFunctional represents the relationship between a density functional theory method and the exchange-correlation energy functionals it takes.</rdfs:comment>
<rdfs:label xml:lang="en">has XC functional</rdfs:label>
</owl:ObjectProperty>
<!--
///////////////////////////////////////////////////////////////////////////////////////
//
// Data properties
//
///////////////////////////////////////////////////////////////////////////////////////
-->
<!-- https://w3id.org/mdo/calculation/ParameterName -->
<owl:DatatypeProperty rdf:about="https://w3id.org/mdo/calculation/ParameterName">
<rdfs:domain rdf:resource="https://w3id.org/mdo/calculation/ComputationalMethodParameter"/>
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#string"/>
<rdfs:comment xml:lang="en">ParameterName represents that a computational method parameter has the name in a string.</rdfs:comment>
<rdfs:label xml:lang="en">parameter name</rdfs:label>
</owl:DatatypeProperty>
<!-- https://w3id.org/mdo/calculation/ParameterValue -->
<owl:DatatypeProperty rdf:about="https://w3id.org/mdo/calculation/ParameterValue">
<rdfs:domain rdf:resource="https://w3id.org/mdo/calculation/ComputationalMethodParameter"/>
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#string"/>
<rdfs:comment xml:lang="en">ParameterValue represents that a computational method parameter has the value in a string.</rdfs:comment>
<rdfs:label xml:lang="en">parameter value</rdfs:label>
</owl:DatatypeProperty>
<!--
///////////////////////////////////////////////////////////////////////////////////////
//
// Classes
//
///////////////////////////////////////////////////////////////////////////////////////
-->
<!-- https://w3id.org/mdo/calculation/ComputationalMethod -->
<owl:Class rdf:about="https://w3id.org/mdo/calculation/ComputationalMethod">
<rdfs:subClassOf>
<owl:Class>
<owl:intersectionOf rdf:parseType="Collection">
<owl:Restriction>
<owl:onProperty rdf:resource="https://w3id.org/mdo/calculation/hasParameter"/>
<owl:someValuesFrom rdf:resource="https://w3id.org/mdo/calculation/ComputationalMethodParameter"/>
</owl:Restriction>
<owl:Restriction>
<owl:onProperty rdf:resource="https://w3id.org/mdo/calculation/hasParameter"/>
<owl:allValuesFrom rdf:resource="https://w3id.org/mdo/calculation/ComputationalMethodParameter"/>
</owl:Restriction>
</owl:intersectionOf>
</owl:Class>
</rdfs:subClassOf>
<rdfs:comment xml:lang="en">A computational method is a way to process structures and/or properties into output structures and/or calculated properties.</rdfs:comment>
<rdfs:label xml:lang="en">Computational Method</rdfs:label>
</owl:Class>
<!-- https://w3id.org/mdo/calculation/ComputationalMethodParameter -->
<owl:Class rdf:about="https://w3id.org/mdo/calculation/ComputationalMethodParameter">
<rdfs:comment xml:lang="en">A computational method parameter is a parameter used in a computational method.</rdfs:comment>
<rdfs:label xml:lang="en">Computational Method Parameter</rdfs:label>
</owl:Class>
<!-- https://w3id.org/mdo/calculation/DensityFunctionalTheoryMethod -->
<owl:Class rdf:about="https://w3id.org/mdo/calculation/DensityFunctionalTheoryMethod">
<rdfs:subClassOf rdf:resource="https://w3id.org/mdo/calculation/ComputationalMethod"/>
<rdfs:subClassOf>
<owl:Class>
<owl:intersectionOf rdf:parseType="Collection">
<owl:Restriction>
<owl:onProperty rdf:resource="https://w3id.org/mdo/calculation/hasXCFunctional"/>
<owl:someValuesFrom rdf:resource="https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional"/>
</owl:Restriction>
<owl:Restriction>
<owl:onProperty rdf:resource="https://w3id.org/mdo/calculation/hasXCFunctional"/>
<owl:allValuesFrom rdf:resource="https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional"/>
</owl:Restriction>
</owl:intersectionOf>
</owl:Class>
</rdfs:subClassOf>
<rdfs:comment xml:lang="en">A DFT method is a computational quantum mechanical modelling method used to investigate the electronic structure based on optimization of the energy over electronic densities.</rdfs:comment>
<rdfs:label xml:lang="en">Density Functional Theory Method</rdfs:label>
</owl:Class>
<!-- https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional -->
<owl:Class rdf:about="https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional">
<rdfs:comment xml:lang="en">An ExchangeCorrelationEnergyFunctional is a functional to compute the exchange correlation energy.</rdfs:comment>
<rdfs:label xml:lang="en">Exchange Correlation Energy Functional</rdfs:label>
</owl:Class>
<!-- https://w3id.org/mdo/calculation/GeneralizedGradientApproximation -->
<owl:Class rdf:about="https://w3id.org/mdo/calculation/GeneralizedGradientApproximation">
<rdfs:subClassOf rdf:resource="https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional"/>
<rdfs:comment xml:lang="en">A GeneralizedGradientApproximation is a classification of exchange correlation energy functionals that only use the local value of the electronic density and its gradient.</rdfs:comment>
<rdfs:label xml:lang="en">Generalized Gradient Approximation</rdfs:label>
</owl:Class>
<!-- https://w3id.org/mdo/calculation/HartreeFockMethod -->
<owl:Class rdf:about="https://w3id.org/mdo/calculation/HartreeFockMethod">
<rdfs:subClassOf rdf:resource="https://w3id.org/mdo/calculation/ComputationalMethod"/>
<rdfs:comment xml:lang="en">A Hartree Fock method is a computational quantum mechanical modelling method used to investigate the electronic structure based on variational search over wave functions.</rdfs:comment>
<rdfs:label xml:lang="en">Hartree Fock Method</rdfs:label>
</owl:Class>
<!-- https://w3id.org/mdo/calculation/HybridFunctional -->
<owl:Class rdf:about="https://w3id.org/mdo/calculation/HybridFunctional">
<rdfs:subClassOf rdf:resource="https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional"/>
<rdfs:comment xml:lang="en">A hybrid functional is a classification of exchange correlation energy functionals that combine exact exchange from HartreeFock theory with another exchange correlation energy approximation.</rdfs:comment>
<rdfs:label xml:lang="en">Hybrid Functional</rdfs:label>
</owl:Class>
<!-- https://w3id.org/mdo/calculation/HybridGeneralizedGradientApproximation -->
<owl:Class rdf:about="https://w3id.org/mdo/calculation/HybridGeneralizedGradientApproximation">
<rdfs:subClassOf rdf:resource="https://w3id.org/mdo/calculation/HybridFunctional"/>
<rdfs:comment xml:lang="en">A hybrid generalized gradient approximation is a classification of exchange correlation energy functionals that combine exact exchange from Hartree–Fock theory with generalized gradient approximation.</rdfs:comment>
<rdfs:label xml:lang="en">Hybrid Generalized Gradient Approximation</rdfs:label>
</owl:Class>
<!-- https://w3id.org/mdo/calculation/HybridMetaGeneralizedGradientApproximation -->
<owl:Class rdf:about="https://w3id.org/mdo/calculation/HybridMetaGeneralizedGradientApproximation">
<rdfs:subClassOf rdf:resource="https://w3id.org/mdo/calculation/HybridFunctional"/>
<rdfs:comment xml:lang="en">A hybrid meta generalized gradient approximation is a classification of exchange correlation energy functionals that combine exact exchange from Hartree–Fock theory with meta generalized gradient approximation.</rdfs:comment>
<rdfs:label xml:lang="en">Hybrid Meta Generalized Gradient Approximation</rdfs:label>
</owl:Class>
<!-- https://w3id.org/mdo/calculation/LocalDensityApproximation -->
<owl:Class rdf:about="https://w3id.org/mdo/calculation/LocalDensityApproximation">
<rdfs:subClassOf rdf:resource="https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional"/>
<rdfs:comment xml:lang="en">A LDA is a classification of exchange correlation energy functionals that only use the local value of the electronic density.</rdfs:comment>
<rdfs:label xml:lang="en">Local Density Approximation</rdfs:label>
</owl:Class>
<!-- https://w3id.org/mdo/calculation/MetaGeneralizedGradientApproximation -->
<owl:Class rdf:about="https://w3id.org/mdo/calculation/MetaGeneralizedGradientApproximation">
<rdfs:subClassOf rdf:resource="https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional"/>
<rdfs:comment xml:lang="en">A MetaGeneralizedGradientApproximation is a classification of exchange correlation energy functionals that only use the local value of the electronic density and its gradient and the Kohn–Sham orbital kinetic energy density.</rdfs:comment>
<rdfs:label xml:lang="en">Meta Generalized Gradient Approximation</rdfs:label>
</owl:Class>
<!-- https://w3id.org/mdo/core/Calculation -->
<owl:Class rdf:about="https://w3id.org/mdo/core/Calculation">
<rdfs:subClassOf>
<owl:Restriction>
<owl:onProperty rdf:resource="https://w3id.org/mdo/calculation/hasComputationalMethod"/>
<owl:qualifiedCardinality rdf:datatype="http://www.w3.org/2001/XMLSchema#nonNegativeInteger">1</owl:qualifiedCardinality>
<owl:onClass rdf:resource="https://w3id.org/mdo/calculation/ComputationalMethod"/>
</owl:Restriction>
</rdfs:subClassOf>
</owl:Class>
</rdf:RDF>
<!-- Generated by the OWL API (version 4.5.9.2019-02-01T07:24:44Z) https://github.com/owlcs/owlapi -->