@prefix rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#> .
@prefix owl: <http://www.w3.org/2002/07/owl#> .
@prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#> .
@prefix xml: <http://www.w3.org/XML/1998/namespace> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://w3id.org/mdo/calculation/> a owl:Ontology;
  owl:versionIRI <https://w3id.org/mdo/calculation/1.0/>;
  owl:imports <https://w3id.org/mdo/core/1.0/>;
  <http://purl.org/dc/terms/contributor> "Patrick Lambrix", "Rickard Armiento";
  <http://purl.org/dc/terms/created> "2019-11-07";
  <http://purl.org/dc/terms/creator> "Huanyu Li";
  <http://purl.org/dc/terms/license> "https://github.com/huanyu-li/Materials-Design-Ontology/blob/master/LICENSE";
  <http://purl.org/dc/terms/title> "Materials Design Ontology - Calculation Module"@en;
  <http://purl.org/vocab/vann/preferredNamespacePrefix> "calculation";
  <http://purl.org/vocab/vann/preferredNamespaceUri> "https://w3id.org/mdo/calculation/1.0/";
  rdfs:comment "This is the calculation module of Materials Design Ontology."@en;
  rdfs:seeAlso "https://github.com/huanyu-li/Materials-Design-Ontology";
  owl:versionInfo "1.0" .

<http://purl.org/dc/terms/contributor> a owl:AnnotationProperty .

<http://purl.org/dc/terms/created> a owl:AnnotationProperty .

<http://purl.org/dc/terms/creator> a owl:AnnotationProperty .

<http://purl.org/dc/terms/license> a owl:AnnotationProperty .

<http://purl.org/dc/terms/title> a owl:AnnotationProperty .

<http://purl.org/vocab/vann/preferredNamespacePrefix> a owl:AnnotationProperty .

<http://purl.org/vocab/vann/preferredNamespaceUri> a owl:AnnotationProperty .

<https://w3id.org/mdo/calculation/hasComputationalMethod> a owl:ObjectProperty;
  rdfs:domain <https://w3id.org/mdo/core/Calculation>;
  rdfs:range <https://w3id.org/mdo/calculation/ComputationalMethod>;
  rdfs:comment "hasComputationalMethod represents the relationship between a calculation and a computational method it uses."@en;
  rdfs:label "has computational method"@en .

<https://w3id.org/mdo/calculation/hasParameter> a owl:ObjectProperty;
  rdfs:domain <https://w3id.org/mdo/calculation/ComputationalMethod>;
  rdfs:range <https://w3id.org/mdo/calculation/ComputationalMethodParameter>;
  rdfs:comment "hasParameter represents the relationship between a calculation and the parameters it has."@en;
  rdfs:label "has parameter"@en .

<https://w3id.org/mdo/calculation/hasXCFunctional> a owl:ObjectProperty;
  rdfs:domain <https://w3id.org/mdo/calculation/DensityFunctionalTheoryMethod>;
  rdfs:range <https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional>;
  rdfs:comment "hasXCFunctional represents the relationship between a density functional theory method and the exchange-correlation energy functionals it takes."@en;
  rdfs:label "has XC functional"@en .

<https://w3id.org/mdo/calculation/ParameterName> a owl:DatatypeProperty;
  rdfs:domain <https://w3id.org/mdo/calculation/ComputationalMethodParameter>;
  rdfs:range xsd:string;
  rdfs:comment "ParameterName represents that a computational method parameter has the name in a string."@en;
  rdfs:label "parameter name"@en .

<https://w3id.org/mdo/calculation/ParameterValue> a owl:DatatypeProperty;
  rdfs:domain <https://w3id.org/mdo/calculation/ComputationalMethodParameter>;
  rdfs:range xsd:string;
  rdfs:comment "ParameterValue represents that a computational method parameter has the value in a string."@en;
  rdfs:label "parameter value"@en .

<https://w3id.org/mdo/calculation/ComputationalMethod> a owl:Class;
  rdfs:subClassOf _:genid-371333f489424440b12a13b9d98ced824419-genid1;
  rdfs:comment "A computational method is a way to process structures and/or properties into output structures and/or calculated properties."@en;
  rdfs:label "Computational Method"@en .

_:genid-371333f489424440b12a13b9d98ced824419-genid1 a owl:Class;
  owl:intersectionOf _:genid-371333f489424440b12a13b9d98ced824419-genid3 .

_:genid-371333f489424440b12a13b9d98ced824419-genid3 rdf:first _:genid-371333f489424440b12a13b9d98ced824419-genid2;
  rdf:rest _:genid-371333f489424440b12a13b9d98ced824419-genid5 .

_:genid-371333f489424440b12a13b9d98ced824419-genid2 a owl:Restriction;
  owl:onProperty <https://w3id.org/mdo/calculation/hasParameter>;
  owl:someValuesFrom <https://w3id.org/mdo/calculation/ComputationalMethodParameter> .

_:genid-371333f489424440b12a13b9d98ced824419-genid5 rdf:first _:genid-371333f489424440b12a13b9d98ced824419-genid4;
  rdf:rest rdf:nil .

_:genid-371333f489424440b12a13b9d98ced824419-genid4 a owl:Restriction;
  owl:onProperty <https://w3id.org/mdo/calculation/hasParameter>;
  owl:allValuesFrom <https://w3id.org/mdo/calculation/ComputationalMethodParameter> .

<https://w3id.org/mdo/calculation/ComputationalMethodParameter> a owl:Class;
  rdfs:comment "A computational method parameter is a parameter used in a computational method."@en;
  rdfs:label "Computational Method Parameter"@en .

<https://w3id.org/mdo/calculation/DensityFunctionalTheoryMethod> a owl:Class;
  rdfs:subClassOf <https://w3id.org/mdo/calculation/ComputationalMethod>, _:genid-371333f489424440b12a13b9d98ced824419-genid6;
  rdfs:comment "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."@en;
  rdfs:label "Density Functional Theory Method"@en .

_:genid-371333f489424440b12a13b9d98ced824419-genid6 a owl:Class;
  owl:intersectionOf _:genid-371333f489424440b12a13b9d98ced824419-genid8 .

_:genid-371333f489424440b12a13b9d98ced824419-genid8 rdf:first _:genid-371333f489424440b12a13b9d98ced824419-genid7;
  rdf:rest _:genid-371333f489424440b12a13b9d98ced824419-genid10 .

_:genid-371333f489424440b12a13b9d98ced824419-genid7 a owl:Restriction;
  owl:onProperty <https://w3id.org/mdo/calculation/hasXCFunctional>;
  owl:someValuesFrom <https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional> .

_:genid-371333f489424440b12a13b9d98ced824419-genid10 rdf:first _:genid-371333f489424440b12a13b9d98ced824419-genid9;
  rdf:rest rdf:nil .

_:genid-371333f489424440b12a13b9d98ced824419-genid9 a owl:Restriction;
  owl:onProperty <https://w3id.org/mdo/calculation/hasXCFunctional>;
  owl:allValuesFrom <https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional> .

<https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional> a owl:Class;
  rdfs:comment "An ExchangeCorrelationEnergyFunctional is a functional to compute the exchange correlation energy."@en;
  rdfs:label "Exchange Correlation Energy Functional"@en .

<https://w3id.org/mdo/calculation/GeneralizedGradientApproximation> a owl:Class;
  rdfs:subClassOf <https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional>;
  rdfs:comment "A GeneralizedGradientApproximation is a classification of exchange correlation energy functionals that only use the local value of the electronic density and its gradient."@en;
  rdfs:label "Generalized Gradient Approximation"@en .

<https://w3id.org/mdo/calculation/HartreeFockMethod> a owl:Class;
  rdfs:subClassOf <https://w3id.org/mdo/calculation/ComputationalMethod>;
  rdfs:comment "A Hartree Fock method is a computational quantum mechanical modelling method used to investigate the electronic structure based on variational search over wave functions."@en;
  rdfs:label "Hartree Fock Method"@en .

<https://w3id.org/mdo/calculation/HybridFunctional> a owl:Class;
  rdfs:subClassOf <https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional>;
  rdfs:comment "A hybrid functional is a classification of exchange correlation energy functionals that combine exact exchange from HartreeFock theory with another exchange correlation energy approximation."@en;
  rdfs:label "Hybrid Functional"@en .

<https://w3id.org/mdo/calculation/HybridGeneralizedGradientApproximation> a owl:Class;
  rdfs:subClassOf <https://w3id.org/mdo/calculation/HybridFunctional>;
  rdfs:comment "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."@en;
  rdfs:label "Hybrid Generalized Gradient Approximation"@en .

<https://w3id.org/mdo/calculation/HybridmetaGeneralizedGradientApproximation> a owl:Class;
  rdfs:subClassOf <https://w3id.org/mdo/calculation/HybridFunctional>;
  rdfs:comment "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."@en;
  rdfs:label "Hybrid meta Generalized Gradient Approximation"@en .

<https://w3id.org/mdo/calculation/LocalDensityApproximation> a owl:Class;
  rdfs:subClassOf <https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional>;
  rdfs:comment "An LDA is a classification of exchange correlation energy functionals that only use the local value of the electronic density."@en;
  rdfs:label "Local Density Approximation"@en .

<https://w3id.org/mdo/calculation/metaGeneralizedGradientApproximation> a owl:Class;
  rdfs:subClassOf <https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional>;
  rdfs:comment "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."@en;
  rdfs:label "meta Generalized Gradient Approximation"@en .

<https://w3id.org/mdo/core/Calculation> a owl:Class;
  rdfs:subClassOf _:genid-371333f489424440b12a13b9d98ced824419-genid11 .

_:genid-371333f489424440b12a13b9d98ced824419-genid11 a owl:Restriction;
  owl:onProperty <https://w3id.org/mdo/calculation/hasComputationalMethod>;
  owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger;
  owl:onClass <https://w3id.org/mdo/calculation/ComputationalMethod> .