asmo/asmo.owl

<?xml version="1.0"?>
<rdf:RDF xmlns="http://purls.helmholtz-metadaten.de/asmo/"
     xml:base="http://purls.helmholtz-metadaten.de/asmo/"
     xmlns:dc="http://purl.org/dc/elements/1.1/"
     xmlns:obo="http://purl.obolibrary.org/obo/"
     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:prov="http://www.w3.org/ns/prov#"
     xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#"
     xmlns:skos="http://www.w3.org/2004/02/skos/core#"
     xmlns:terms="http://purl.org/dc/terms/"
     xmlns:schema="https://schema.org/">
    <owl:Ontology rdf:about="http://purls.helmholtz-metadaten.de/asmo/">
        <owl:versionIRI rdf:resource="http://purls.helmholtz-metadaten.de/asmo/v1.0.0"/>
        <terms:contributor rdf:resource="https://orcid.org/0000-0001-9560-4728"/>
        <terms:contributor rdf:resource="https://orcid.org/0000-0002-5149-603X"/>
        <terms:contributor rdf:resource="https://orcid.org/0000-0002-6776-1213"/>
        <terms:contributor rdf:resource="https://orcid.org/0000-0003-0698-4891"/>
        <terms:creator rdf:resource="https://orcid.org/0000-0001-7564-7990"/>
        <terms:description>ASMO is an ontology that aims to define the concepts needed to describe commonly used atomic scale simulation methods, i.e. density functional theory, molecular dynamics, Monte Carlo methods, etc. ASMO uses the Provenance Ontology (PROV-O) to describe the simulation process.</terms:description>
        <terms:license rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://creativecommons.org/licenses/by/4.0/</terms:license>
        <terms:title>Atomistic Simulation Methods Ontology (ASMO)</terms:title>
        <rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://github.com/OCDO/asmo</rdfs:seeAlso>
        <owl:versionInfo rdf:datatype="http://www.w3.org/2001/XMLSchema#string">1.0.0</owl:versionInfo>
        <schema:citation rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Abril Azocar Guzman. (2024). Atomistic Simulation Methods Ontology. Zenodo. https://doi.org/10.5281/zenodo.10805591</schema:citation>
        <schema:creativeWorkStatus rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Ontology Specification</schema:creativeWorkStatus>
        <schema:funder rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://ror.org/05qj6w324</schema:funder>
        <schema:logo rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://raw.githubusercontent.com/OCDO/.github/refs/heads/main/profile/ocdo_logo.png</schema:logo>
    </owl:Ontology>
    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Annotation properties
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    


    <!-- http://purl.obolibrary.org/obo/IAO_0000111 -->

    <owl:AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/IAO_0000111"/>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000112 -->

    <owl:AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/IAO_0000112"/>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000114 -->

    <owl:AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/IAO_0000114"/>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000115 -->

    <owl:AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/IAO_0000115">
        <obo:IAO_0000111 xml:lang="en">definition</obo:IAO_0000111>
        <obo:IAO_0000114 rdf:resource="http://purl.obolibrary.org/obo/IAO_0000122"/>
        <obo:IAO_0000115 xml:lang="en">The official definition, explaining the meaning of a class or property. Shall be Aristotelian, formalized and normalized. Can be augmented with colloquial definitions.</obo:IAO_0000115>
        <obo:IAO_0000116 xml:lang="en">2012-04-05: 
Barry Smith

The official OBI definition, explaining the meaning of a class or property: &apos;Shall be Aristotelian, formalized and normalized. Can be augmented with colloquial definitions&apos;  is terrible.

Can you fix to something like:

A statement of necessary and sufficient conditions explaining the meaning of an expression referring to a class or property.

Alan Ruttenberg

Your proposed definition is a reasonable candidate, except that it is very common that necessary and sufficient conditions are not given. Mostly they are necessary, occasionally they are necessary and sufficient or just sufficient. Often they use terms that are not themselves defined and so they effectively can&apos;t be evaluated by those criteria. 

On the specifics of the proposed definition:

We don&apos;t have definitions of &apos;meaning&apos; or &apos;expression&apos; or &apos;property&apos;. For &apos;reference&apos; in the intended sense I think we use the term &apos;denotation&apos;. For &apos;expression&apos;, I think we you mean symbol, or identifier. For &apos;meaning&apos; it differs for class and property. For class we want documentation that let&apos;s the intended reader determine whether an entity is instance of the class, or not. For property we want documentation that let&apos;s the intended reader determine, given a pair of potential relata, whether the assertion that the relation holds is true. The &apos;intended reader&apos; part suggests that we also specify who, we expect, would be able to understand the definition, and also generalizes over human and computer reader to include textual and logical definition. 

Personally, I am more comfortable weakening definition to documentation, with instructions as to what is desirable. 

We also have the outstanding issue of how to aim different definitions to different audiences. A clinical audience reading chebi wants a different sort of definition documentation/definition from a chemistry trained audience, and similarly there is a need for a definition that is adequate for an ontologist to work with.  </obo:IAO_0000116>
        <obo:IAO_0000117 xml:lang="en">PERSON:Daniel Schober</obo:IAO_0000117>
        <obo:IAO_0000119 xml:lang="en">GROUP:OBI:&lt;http://purl.obolibrary.org/obo/obi&gt;</obo:IAO_0000119>
        <rdfs:isDefinedBy rdf:resource="http://purl.obolibrary.org/obo/iao.owl"/>
        <rdfs:label xml:lang="en">definition</rdfs:label>
    </owl:AnnotationProperty>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000116 -->

    <owl:AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/IAO_0000116"/>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000117 -->

    <owl:AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/IAO_0000117"/>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000119 -->

    <owl:AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/IAO_0000119">
        <obo:IAO_0000111 xml:lang="en">definition source</obo:IAO_0000111>
        <obo:IAO_0000114 rdf:resource="http://purl.obolibrary.org/obo/IAO_0000122"/>
        <obo:IAO_0000115 xml:lang="en">Formal citation, e.g. identifier in external database to indicate / attribute source(s) for the definition. Free text indicate / attribute source(s) for the definition. EXAMPLE: Author Name, URI, MeSH Term C04, PUBMED ID, Wiki uri on 31.01.2007</obo:IAO_0000115>
        <obo:IAO_0000117 xml:lang="en">PERSON:Daniel Schober</obo:IAO_0000117>
        <obo:IAO_0000119 xml:lang="en">Discussion on obo-discuss mailing-list, see http://bit.ly/hgm99w</obo:IAO_0000119>
        <obo:IAO_0000119 xml:lang="en">GROUP:OBI:&lt;http://purl.obolibrary.org/obo/obi&gt;</obo:IAO_0000119>
        <rdfs:isDefinedBy rdf:resource="http://purl.obolibrary.org/obo/iao.owl"/>
        <rdfs:label xml:lang="en">definition source</rdfs:label>
    </owl:AnnotationProperty>
    


    <!-- http://purl.obolibrary.org/obo/OBCS_0000221 -->

    <owl:AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/OBCS_0000221">
        <obo:IAO_0000112>A normal distribution probability density function has a formula of:
f(x) = 1/(√(2 π) σ) e^-((x - μ)^2/(2 σ^2))</obo:IAO_0000112>
        <obo:IAO_0000115>An annotation property that represents a mathematical formula.</obo:IAO_0000115>
        <obo:IAO_0000117>Asiyah Yu Lin, Jie Zheng, Yongqun He</obo:IAO_0000117>
        <rdfs:label xml:lang="en">mathematical formula</rdfs:label>
    </owl:AnnotationProperty>
    


    <!-- http://purl.org/dc/elements/1.1/contributor -->

    <owl:AnnotationProperty rdf:about="http://purl.org/dc/elements/1.1/contributor"/>
    


    <!-- http://purl.org/dc/elements/1.1/creator -->

    <owl:AnnotationProperty rdf:about="http://purl.org/dc/elements/1.1/creator"/>
    


    <!-- http://purl.org/dc/elements/1.1/description -->

    <owl:AnnotationProperty rdf:about="http://purl.org/dc/elements/1.1/description"/>
    


    <!-- http://purl.org/dc/elements/1.1/title -->

    <owl:AnnotationProperty rdf:about="http://purl.org/dc/elements/1.1/title"/>
    


    <!-- http://purl.org/dc/terms/contributor -->

    <owl:AnnotationProperty rdf:about="http://purl.org/dc/terms/contributor">
        <rdfs:comment xml:lang="en-us">Examples of a Contributor include a person, an organization, or a service. Typically, the name of a Contributor should be used to indicate the entity.</rdfs:comment>
        <rdfs:label xml:lang="en-us">Contributor</rdfs:label>
        <skos:definition xml:lang="en-us">An entity responsible for making contributions to the resource.</skos:definition>
        <rdfs:subPropertyOf rdf:resource="http://purl.org/dc/elements/1.1/contributor"/>
    </owl:AnnotationProperty>
    


    <!-- http://purl.org/dc/terms/creator -->

    <owl:AnnotationProperty rdf:about="http://purl.org/dc/terms/creator">
        <rdfs:comment xml:lang="en-us">Examples of a Creator include a person, an organization, or a service. Typically, the name of a Creator should be used to indicate the entity.</rdfs:comment>
        <rdfs:label xml:lang="en-us">Creator</rdfs:label>
        <skos:definition xml:lang="en-us">An entity primarily responsible for making the resource.</skos:definition>
        <rdfs:subPropertyOf rdf:resource="http://purl.org/dc/elements/1.1/creator"/>
        <rdfs:subPropertyOf rdf:resource="http://purl.org/dc/terms/contributor"/>
        <rdfs:range rdf:resource="http://purl.org/dc/terms/Agent"/>
    </owl:AnnotationProperty>
    


    <!-- http://purl.org/dc/terms/description -->

    <owl:AnnotationProperty rdf:about="http://purl.org/dc/terms/description">
        <rdfs:comment xml:lang="en-us">Description may include but is not limited to: an abstract, a table of contents, a graphical representation, or a free-text account of the resource.</rdfs:comment>
        <rdfs:label xml:lang="en-us">Description</rdfs:label>
        <skos:definition xml:lang="en-us">An account of the resource.</skos:definition>
        <rdfs:subPropertyOf rdf:resource="http://purl.org/dc/elements/1.1/description"/>
    </owl:AnnotationProperty>
    


    <!-- http://purl.org/dc/terms/license -->

    <owl:AnnotationProperty rdf:about="http://purl.org/dc/terms/license">
        <rdfs:label xml:lang="en-us">License</rdfs:label>
        <skos:definition xml:lang="en-us">A legal document giving official permission to do something with the resource.</skos:definition>
        <rdfs:range rdf:resource="http://purl.org/dc/terms/LicenseDocument"/>
    </owl:AnnotationProperty>
    


    <!-- http://purl.org/dc/terms/title -->

    <owl:AnnotationProperty rdf:about="http://purl.org/dc/terms/title">
        <rdfs:label xml:lang="en-us">Title</rdfs:label>
        <skos:definition xml:lang="en-us">A name given to the resource.</skos:definition>
        <skos:note xml:lang="en-us">In current practice, this term is used primarily with literal values; however, there are important uses with non-literal values as well. As of December 2007, the DCMI Usage Board is leaving this range unspecified pending an investigation of options.</skos:note>
        <rdfs:subPropertyOf rdf:resource="http://purl.org/dc/elements/1.1/title"/>
    </owl:AnnotationProperty>
    


    <!-- http://www.w3.org/2004/02/skos/core#altLabel -->

    <owl:AnnotationProperty rdf:about="http://www.w3.org/2004/02/skos/core#altLabel">
        <rdfs:comment xml:lang="en">The range of skos:altLabel is the class of RDF plain literals.</rdfs:comment>
        <rdfs:comment xml:lang="en">skos:prefLabel, skos:altLabel and skos:hiddenLabel are pairwise disjoint properties.</rdfs:comment>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/2004/02/skos/core"/>
        <rdfs:label xml:lang="en">alternative label</rdfs:label>
        <skos:definition xml:lang="en">An alternative lexical label for a resource.</skos:definition>
        <skos:example xml:lang="en">Acronyms, abbreviations, spelling variants, and irregular plural/singular forms may be included among the alternative labels for a concept. Mis-spelled terms are normally included as hidden labels (see skos:hiddenLabel).</skos:example>
        <rdfs:subPropertyOf rdf:resource="http://www.w3.org/2000/01/rdf-schema#label"/>
    </owl:AnnotationProperty>
    


    <!-- http://www.w3.org/2004/02/skos/core#definition -->

    <owl:AnnotationProperty rdf:about="http://www.w3.org/2004/02/skos/core#definition">
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/2004/02/skos/core"/>
        <rdfs:label xml:lang="en">definition</rdfs:label>
        <skos:definition xml:lang="en">A statement or formal explanation of the meaning of a concept.</skos:definition>
        <rdfs:subPropertyOf rdf:resource="http://www.w3.org/2004/02/skos/core#note"/>
    </owl:AnnotationProperty>
    


    <!-- http://www.w3.org/2004/02/skos/core#example -->

    <owl:AnnotationProperty rdf:about="http://www.w3.org/2004/02/skos/core#example">
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/2004/02/skos/core"/>
        <rdfs:label xml:lang="en">example</rdfs:label>
        <skos:definition xml:lang="en">An example of the use of a concept.</skos:definition>
        <rdfs:subPropertyOf rdf:resource="http://www.w3.org/2004/02/skos/core#note"/>
    </owl:AnnotationProperty>
    


    <!-- http://www.w3.org/2004/02/skos/core#note -->

    <owl:AnnotationProperty rdf:about="http://www.w3.org/2004/02/skos/core#note">
        <skos:definition xml:lang="en">A general note, for any purpose.</skos:definition>
    </owl:AnnotationProperty>
    


    <!-- http://www.w3.org/2004/02/skos/core#prefLabel -->

    <owl:AnnotationProperty rdf:about="http://www.w3.org/2004/02/skos/core#prefLabel">
        <rdfs:comment xml:lang="en">A resource has no more than one value of skos:prefLabel per language tag, and no more than one value of skos:prefLabel without language tag.</rdfs:comment>
        <rdfs:comment xml:lang="en">The range of skos:prefLabel is the class of RDF plain literals.</rdfs:comment>
        <rdfs:comment xml:lang="en">skos:prefLabel, skos:altLabel and skos:hiddenLabel are pairwise
      disjoint properties.</rdfs:comment>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/2004/02/skos/core"/>
        <rdfs:label xml:lang="en">preferred label</rdfs:label>
        <skos:definition xml:lang="en">The preferred lexical label for a resource, in a given language.</skos:definition>
        <rdfs:subPropertyOf rdf:resource="http://www.w3.org/2000/01/rdf-schema#label"/>
    </owl:AnnotationProperty>
    


    <!-- http://www.w3.org/ns/prov#category -->

    <owl:AnnotationProperty rdf:about="http://www.w3.org/ns/prov#category"/>
    


    <!-- http://www.w3.org/ns/prov#component -->

    <owl:AnnotationProperty rdf:about="http://www.w3.org/ns/prov#component"/>
    


    <!-- http://www.w3.org/ns/prov#constraints -->

    <owl:AnnotationProperty rdf:about="http://www.w3.org/ns/prov#constraints"/>
    


    <!-- http://www.w3.org/ns/prov#definition -->

    <owl:AnnotationProperty rdf:about="http://www.w3.org/ns/prov#definition"/>
    


    <!-- http://www.w3.org/ns/prov#dm -->

    <owl:AnnotationProperty rdf:about="http://www.w3.org/ns/prov#dm"/>
    


    <!-- http://www.w3.org/ns/prov#editorialNote -->

    <owl:AnnotationProperty rdf:about="http://www.w3.org/ns/prov#editorialNote"/>
    


    <!-- http://www.w3.org/ns/prov#inverse -->

    <owl:AnnotationProperty rdf:about="http://www.w3.org/ns/prov#inverse"/>
    


    <!-- http://www.w3.org/ns/prov#n -->

    <owl:AnnotationProperty rdf:about="http://www.w3.org/ns/prov#n"/>
    


    <!-- http://www.w3.org/ns/prov#qualifiedForm -->

    <owl:AnnotationProperty rdf:about="http://www.w3.org/ns/prov#qualifiedForm"/>
    


    <!-- http://www.w3.org/ns/prov#sharesDefinitionWith -->

    <owl:AnnotationProperty rdf:about="http://www.w3.org/ns/prov#sharesDefinitionWith"/>
    


    <!-- https://schema.org/citation -->

    <owl:AnnotationProperty rdf:about="https://schema.org/citation"/>
    


    <!-- https://schema.org/creativeWorkStatus -->

    <owl:AnnotationProperty rdf:about="https://schema.org/creativeWorkStatus"/>
    


    <!-- https://schema.org/funder -->

    <owl:AnnotationProperty rdf:about="https://schema.org/funder"/>
    


    <!-- https://schema.org/logo -->

    <owl:AnnotationProperty rdf:about="https://schema.org/logo"/>
    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Datatypes
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    


    <!-- http://qudt.org/schema/qudt/LatexString -->

    <rdfs:Datatype rdf:about="http://qudt.org/schema/qudt/LatexString"/>
    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Object Properties
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasCalculatedProperty -->

    <owl:ObjectProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasCalculatedProperty">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/cmso/ComputationalSample"/>
        <rdfs:range rdf:resource="http://purls.helmholtz-metadaten.de/asmo/CalculatedProperty"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The relation between a computational sample and the calculated property.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has calculated property</rdfs:label>
    </owl:ObjectProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasComputationalMethod -->

    <owl:ObjectProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasComputationalMethod">
        <rdfs:domain rdf:resource="http://www.w3.org/ns/prov#Activity"/>
        <rdfs:range rdf:resource="http://purls.helmholtz-metadaten.de/asmo/ComputationalMethod"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The relation between an activity and the type of computation method employed.</obo:IAO_0000115>
        <rdfs:label>has computational method</rdfs:label>
    </owl:ObjectProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasInputParameter -->

    <owl:ObjectProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasInputParameter">
        <rdfs:subPropertyOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/hasSimulationParameter"/>
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Simulation"/>
        <rdfs:range rdf:resource="http://purls.helmholtz-metadaten.de/asmo/InputParameter"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The relation between a Simulation activity and the input parameters used.</obo:IAO_0000115>
        <rdfs:label>has input parameter</rdfs:label>
    </owl:ObjectProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasInteratomicPotential -->

    <owl:ObjectProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasInteratomicPotential">
        <rdfs:domain rdf:resource="http://www.w3.org/ns/prov#Activity"/>
        <rdfs:range rdf:resource="http://purls.helmholtz-metadaten.de/asmo/InteratomicPotential"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The relation between an activity and the interatomic potential used.</obo:IAO_0000115>
        <rdfs:label>has interatomic potential</rdfs:label>
    </owl:ObjectProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasOutputParameter -->

    <owl:ObjectProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasOutputParameter">
        <rdfs:subPropertyOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/hasSimulationParameter"/>
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Simulation"/>
        <rdfs:range rdf:resource="http://purls.helmholtz-metadaten.de/asmo/OutputParameter"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The relation between a Simulation activity and the output parameters used.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has output parameter</rdfs:label>
    </owl:ObjectProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasPlane -->

    <owl:ObjectProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasPlane">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Shear"/>
        <rdfs:range rdf:resource="http://purls.helmholtz-metadaten.de/cmso/Plane"/>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has plane</rdfs:label>
    </owl:ObjectProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasRelaxationDOF -->

    <owl:ObjectProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasRelaxationDOF">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/EnergyCalculation"/>
        <rdfs:range rdf:resource="http://purls.helmholtz-metadaten.de/asmo/RelaxationDOF"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The relation between an Energy Calculation activity and the relaxation degrees of freedom set as constraints in the calculation.</obo:IAO_0000115>
        <rdfs:label>has relaxation DOF</rdfs:label>
    </owl:ObjectProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasShearPlane -->

    <owl:ObjectProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasShearPlane">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Shear"/>
        <rdfs:range rdf:resource="http://purls.helmholtz-metadaten.de/cmso/Plane"/>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The relation between a Shear spatial transformation and a specific plane within a material where shear deformation is applied.</rdfs:label>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has shear plane</rdfs:label>
    </owl:ObjectProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasSimulationParameter -->

    <owl:ObjectProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasSimulationParameter">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Simulation"/>
        <rdfs:range>
            <owl:Class>
                <owl:unionOf rdf:parseType="Collection">
                    <rdf:Description rdf:about="http://purls.helmholtz-metadaten.de/asmo/PhysicalQuantity"/>
                    <rdf:Description rdf:about="http://purls.helmholtz-metadaten.de/asmo/SimulationParameter"/>
                </owl:unionOf>
            </owl:Class>
        </rdfs:range>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The relation between a Simulation activity and the simulation parameters used (or physical quantities used as simulation parameters).</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has simulation parameter</rdfs:label>
    </owl:ObjectProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasStatisticalEnsemble -->

    <owl:ObjectProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasStatisticalEnsemble">
        <rdfs:domain rdf:resource="http://www.w3.org/ns/prov#Activity"/>
        <rdfs:range rdf:resource="http://purls.helmholtz-metadaten.de/asmo/StatisticalEnsemble"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The relation between an activity and the statistical ensemble set in the simulation.</obo:IAO_0000115>
        <rdfs:label>has statistical ensemble</rdfs:label>
    </owl:ObjectProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasUnit -->

    <owl:ObjectProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasUnit">
        <rdfs:domain>
            <owl:Class>
                <owl:unionOf rdf:parseType="Collection">
                    <rdf:Description rdf:about="http://purls.helmholtz-metadaten.de/asmo/CalculatedProperty"/>
                    <rdf:Description rdf:about="http://purls.helmholtz-metadaten.de/asmo/PhysicalQuantity"/>
                    <rdf:Description rdf:about="http://purls.helmholtz-metadaten.de/asmo/SimulationParameter"/>
                </owl:unionOf>
            </owl:Class>
        </rdfs:domain>
        <rdfs:range rdf:resource="http://qudt.org/schema/qudt/Unit"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The relation between an entity and the unit of the quantity. (e.g. eV for energy cutoff)</obo:IAO_0000115>
        <rdfs:label>has unit</rdfs:label>
    </owl:ObjectProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/usesSimulationAlgorithm -->

    <owl:ObjectProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/usesSimulationAlgorithm">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Simulation"/>
        <rdfs:range rdf:resource="http://purls.helmholtz-metadaten.de/asmo/SimulationAlgorithm"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The relation between a Simulation activity and a simulation algorithm used or implemented as part of the simulation or calculation.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">uses simulation algorithm</rdfs:label>
    </owl:ObjectProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/wasCalculatedBy -->

    <owl:ObjectProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/wasCalculatedBy">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/CalculatedProperty"/>
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/PhysicalQuantity"/>
        <rdfs:range rdf:resource="http://www.w3.org/ns/prov#Activity"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The relation between a calculated property and the activity through which it was obtained.</obo:IAO_0000115>
        <rdfs:label>was calculated by</rdfs:label>
    </owl:ObjectProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/cmso/hasVector -->

    <owl:ObjectProperty rdf:about="http://purls.helmholtz-metadaten.de/cmso/hasVector">
        <rdfs:domain>
            <owl:Class>
                <owl:unionOf rdf:parseType="Collection">
                    <rdf:Description rdf:about="http://purls.helmholtz-metadaten.de/asmo/SpatialTransformation"/>
                    <rdf:Description rdf:about="http://purls.helmholtz-metadaten.de/cmso/SimulationCell"/>
                </owl:unionOf>
            </owl:Class>
        </rdfs:domain>
        <rdfs:range rdf:resource="http://purls.helmholtz-metadaten.de/cmso/Vector"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The relation between an entity and its vectors.</obo:IAO_0000115>
        <rdfs:label>has vector</rdfs:label>
    </owl:ObjectProperty>
    


    <!-- http://www.w3.org/ns/prov#actedOnBehalfOf -->

    <owl:ObjectProperty rdf:about="http://www.w3.org/ns/prov#actedOnBehalfOf">
        <rdfs:subPropertyOf rdf:resource="http://www.w3.org/ns/prov#wasInfluencedBy"/>
        <rdfs:domain rdf:resource="http://www.w3.org/ns/prov#Agent"/>
        <rdfs:range rdf:resource="http://www.w3.org/ns/prov#Agent"/>
        <rdfs:comment xml:lang="en">An object property to express the accountability of an agent towards another agent. The subordinate agent acted on behalf of the responsible agent in an actual activity. </rdfs:comment>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>actedOnBehalfOf</rdfs:label>
        <prov:category>starting-point</prov:category>
        <prov:component>agents-responsibility</prov:component>
        <prov:inverse>hadDelegate</prov:inverse>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#Delegation"/>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#qualifiedDelegation"/>
    </owl:ObjectProperty>
    


    <!-- http://www.w3.org/ns/prov#generated -->

    <owl:ObjectProperty rdf:about="http://www.w3.org/ns/prov#generated">
        <rdfs:subPropertyOf rdf:resource="http://www.w3.org/ns/prov#influenced"/>
        <owl:inverseOf rdf:resource="http://www.w3.org/ns/prov#wasGeneratedBy"/>
        <rdfs:domain rdf:resource="http://www.w3.org/ns/prov#Activity"/>
        <rdfs:range rdf:resource="http://www.w3.org/ns/prov#Entity"/>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>generated</rdfs:label>
        <prov:category>expanded</prov:category>
        <prov:component>entities-activities</prov:component>
        <prov:editorialNote xml:lang="en">prov:generated is one of few inverse property defined, to allow Activity-oriented assertions in addition to Entity-oriented assertions.</prov:editorialNote>
        <prov:inverse>wasGeneratedBy</prov:inverse>
        <prov:sharesDefinitionWith rdf:resource="http://www.w3.org/ns/prov#Generation"/>
    </owl:ObjectProperty>
    


    <!-- http://www.w3.org/ns/prov#influenced -->

    <owl:ObjectProperty rdf:about="http://www.w3.org/ns/prov#influenced">
        <owl:inverseOf rdf:resource="http://www.w3.org/ns/prov#wasInfluencedBy"/>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>influenced</rdfs:label>
        <prov:category>expanded</prov:category>
        <prov:component>agents-responsibility</prov:component>
        <prov:inverse>wasInfluencedBy</prov:inverse>
        <prov:sharesDefinitionWith rdf:resource="http://www.w3.org/ns/prov#Influence"/>
    </owl:ObjectProperty>
    


    <!-- http://www.w3.org/ns/prov#used -->

    <owl:ObjectProperty rdf:about="http://www.w3.org/ns/prov#used">
        <rdfs:subPropertyOf rdf:resource="http://www.w3.org/ns/prov#wasInfluencedBy"/>
        <rdfs:domain rdf:resource="http://www.w3.org/ns/prov#Activity"/>
        <rdfs:range rdf:resource="http://www.w3.org/ns/prov#Entity"/>
        <rdfs:comment xml:lang="en">A prov:Entity that was used by this prov:Activity. For example, :baking prov:used :spoon, :egg, :oven .</rdfs:comment>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>used</rdfs:label>
        <prov:category>starting-point</prov:category>
        <prov:component>entities-activities</prov:component>
        <prov:inverse>wasUsedBy</prov:inverse>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#Usage"/>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#qualifiedUsage"/>
    </owl:ObjectProperty>
    


    <!-- http://www.w3.org/ns/prov#wasAssociatedWith -->

    <owl:ObjectProperty rdf:about="http://www.w3.org/ns/prov#wasAssociatedWith">
        <rdfs:subPropertyOf rdf:resource="http://www.w3.org/ns/prov#wasInfluencedBy"/>
        <rdfs:domain rdf:resource="http://www.w3.org/ns/prov#Activity"/>
        <rdfs:range rdf:resource="http://www.w3.org/ns/prov#Agent"/>
        <rdfs:comment xml:lang="en">An prov:Agent that had some (unspecified) responsibility for the occurrence of this prov:Activity.</rdfs:comment>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>wasAssociatedWith</rdfs:label>
        <prov:category>starting-point</prov:category>
        <prov:component>agents-responsibility</prov:component>
        <prov:inverse>wasAssociateFor</prov:inverse>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#Association"/>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#qualifiedAssociation"/>
    </owl:ObjectProperty>
    


    <!-- http://www.w3.org/ns/prov#wasAttributedTo -->

    <owl:ObjectProperty rdf:about="http://www.w3.org/ns/prov#wasAttributedTo">
        <rdfs:subPropertyOf rdf:resource="http://www.w3.org/ns/prov#wasInfluencedBy"/>
        <rdfs:domain rdf:resource="http://www.w3.org/ns/prov#Entity"/>
        <rdfs:range rdf:resource="http://www.w3.org/ns/prov#Agent"/>
        <rdfs:comment xml:lang="en">Attribution is the ascribing of an entity to an agent.</rdfs:comment>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>wasAttributedTo</rdfs:label>
        <prov:category>starting-point</prov:category>
        <prov:component>agents-responsibility</prov:component>
        <prov:definition xml:lang="en">Attribution is the ascribing of an entity to an agent.</prov:definition>
        <prov:inverse>contributed</prov:inverse>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#Attribution"/>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#qualifiedAttribution"/>
    </owl:ObjectProperty>
    <owl:Axiom>
        <owl:annotatedSource rdf:resource="http://www.w3.org/ns/prov#wasAttributedTo"/>
        <owl:annotatedProperty rdf:resource="http://www.w3.org/2000/01/rdf-schema#subPropertyOf"/>
        <owl:annotatedTarget rdf:resource="http://www.w3.org/ns/prov#wasInfluencedBy"/>
        <rdfs:comment>Attribution is a particular case of trace (see http://www.w3.org/TR/prov-dm/#concept-trace), in the sense that it links an entity to the agent that ascribed it.</rdfs:comment>
        <prov:definition>IF wasAttributedTo(e2,ag1,aAttr) holds, THEN wasInfluencedBy(e2,ag1) also holds. </prov:definition>
    </owl:Axiom>
    


    <!-- http://www.w3.org/ns/prov#wasDerivedFrom -->

    <owl:ObjectProperty rdf:about="http://www.w3.org/ns/prov#wasDerivedFrom">
        <rdfs:subPropertyOf rdf:resource="http://www.w3.org/ns/prov#wasInfluencedBy"/>
        <rdfs:domain rdf:resource="http://www.w3.org/ns/prov#Entity"/>
        <rdfs:range rdf:resource="http://www.w3.org/ns/prov#Entity"/>
        <rdfs:comment xml:lang="en">The more specific subproperties of prov:wasDerivedFrom (i.e., prov:wasQuotedFrom, prov:wasRevisionOf, prov:hadPrimarySource) should be used when applicable.</rdfs:comment>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>wasDerivedFrom</rdfs:label>
        <prov:category>starting-point</prov:category>
        <prov:component>derivations</prov:component>
        <prov:definition xml:lang="en">A derivation is a transformation of an entity into another, an update of an entity resulting in a new one, or the construction of a new entity based on a pre-existing entity.</prov:definition>
        <prov:inverse>hadDerivation</prov:inverse>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#Derivation"/>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#qualifiedDerivation"/>
    </owl:ObjectProperty>
    <owl:Axiom>
        <owl:annotatedSource rdf:resource="http://www.w3.org/ns/prov#wasDerivedFrom"/>
        <owl:annotatedProperty rdf:resource="http://www.w3.org/2000/01/rdf-schema#subPropertyOf"/>
        <owl:annotatedTarget rdf:resource="http://www.w3.org/ns/prov#wasInfluencedBy"/>
        <rdfs:comment>Derivation is a particular case of trace (see http://www.w3.org/TR/prov-dm/#term-trace), since it links an entity to another entity that contributed to its existence.</rdfs:comment>
    </owl:Axiom>
    


    <!-- http://www.w3.org/ns/prov#wasGeneratedBy -->

    <owl:ObjectProperty rdf:about="http://www.w3.org/ns/prov#wasGeneratedBy">
        <rdfs:subPropertyOf rdf:resource="http://www.w3.org/ns/prov#wasInfluencedBy"/>
        <rdfs:domain rdf:resource="http://www.w3.org/ns/prov#Entity"/>
        <rdfs:range rdf:resource="http://www.w3.org/ns/prov#Activity"/>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>wasGeneratedBy</rdfs:label>
        <prov:category>starting-point</prov:category>
        <prov:component>entities-activities</prov:component>
        <prov:inverse>generated</prov:inverse>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#Generation"/>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#qualifiedGeneration"/>
    </owl:ObjectProperty>
    


    <!-- http://www.w3.org/ns/prov#wasInfluencedBy -->

    <owl:ObjectProperty rdf:about="http://www.w3.org/ns/prov#wasInfluencedBy">
        <rdfs:domain>
            <owl:Class>
                <owl:unionOf rdf:parseType="Collection">
                    <rdf:Description rdf:about="http://www.w3.org/ns/prov#Activity"/>
                    <rdf:Description rdf:about="http://www.w3.org/ns/prov#Agent"/>
                    <rdf:Description rdf:about="http://www.w3.org/ns/prov#Entity"/>
                </owl:unionOf>
            </owl:Class>
        </rdfs:domain>
        <rdfs:range>
            <owl:Class>
                <owl:unionOf rdf:parseType="Collection">
                    <rdf:Description rdf:about="http://www.w3.org/ns/prov#Activity"/>
                    <rdf:Description rdf:about="http://www.w3.org/ns/prov#Agent"/>
                    <rdf:Description rdf:about="http://www.w3.org/ns/prov#Entity"/>
                </owl:unionOf>
            </owl:Class>
        </rdfs:range>
        <rdfs:comment xml:lang="en">Because prov:wasInfluencedBy is a broad relation, its more specific subproperties (e.g. prov:wasInformedBy, prov:actedOnBehalfOf, prov:wasEndedBy, etc.) should be used when applicable.</rdfs:comment>
        <rdfs:comment>This property has multiple RDFS domains to suit multiple OWL Profiles. See &lt;a href=&quot;#owl-profile&quot;&gt;PROV-O OWL Profile&lt;/a&gt;.</rdfs:comment>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>wasInfluencedBy</rdfs:label>
        <prov:category>qualified</prov:category>
        <prov:component>agents-responsibility</prov:component>
        <prov:editorialNote xml:lang="en">The sub-properties of prov:wasInfluencedBy can be elaborated in more detail using the Qualification Pattern. For example, the binary relation :baking prov:used :spoon can be qualified by asserting :baking prov:qualifiedUsage [ a prov:Usage; prov:entity :spoon; prov:atLocation :kitchen ] .

Subproperties of prov:wasInfluencedBy may also be asserted directly without being qualified.

prov:wasInfluencedBy should not be used without also using one of its subproperties. 
</prov:editorialNote>
        <prov:inverse>influenced</prov:inverse>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#Influence"/>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#qualifiedInfluence"/>
        <prov:sharesDefinitionWith rdf:resource="http://www.w3.org/ns/prov#Influence"/>
    </owl:ObjectProperty>
    <owl:Axiom>
        <owl:annotatedSource rdf:resource="http://www.w3.org/ns/prov#wasInfluencedBy"/>
        <owl:annotatedProperty rdf:resource="http://www.w3.org/2000/01/rdf-schema#domain"/>
        <owl:annotatedTarget>
            <owl:Class>
                <owl:unionOf rdf:parseType="Collection">
                    <rdf:Description rdf:about="http://www.w3.org/ns/prov#Activity"/>
                    <rdf:Description rdf:about="http://www.w3.org/ns/prov#Agent"/>
                    <rdf:Description rdf:about="http://www.w3.org/ns/prov#Entity"/>
                </owl:unionOf>
            </owl:Class>
        </owl:annotatedTarget>
        <prov:definition>influencee: an identifier (o2) for an entity, activity, or agent; </prov:definition>
        <prov:dm>http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-influence</prov:dm>
    </owl:Axiom>
    <owl:Axiom>
        <owl:annotatedSource rdf:resource="http://www.w3.org/ns/prov#wasInfluencedBy"/>
        <owl:annotatedProperty rdf:resource="http://www.w3.org/2000/01/rdf-schema#range"/>
        <owl:annotatedTarget>
            <owl:Class>
                <owl:unionOf rdf:parseType="Collection">
                    <rdf:Description rdf:about="http://www.w3.org/ns/prov#Activity"/>
                    <rdf:Description rdf:about="http://www.w3.org/ns/prov#Agent"/>
                    <rdf:Description rdf:about="http://www.w3.org/ns/prov#Entity"/>
                </owl:unionOf>
            </owl:Class>
        </owl:annotatedTarget>
        <prov:definition>influencer: an identifier (o1) for an ancestor entity, activity, or agent that the former depends on;</prov:definition>
        <prov:dm>http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-influence</prov:dm>
    </owl:Axiom>
    


    <!-- http://www.w3.org/ns/prov#wasInformedBy -->

    <owl:ObjectProperty rdf:about="http://www.w3.org/ns/prov#wasInformedBy">
        <rdfs:subPropertyOf rdf:resource="http://www.w3.org/ns/prov#wasInfluencedBy"/>
        <rdfs:domain rdf:resource="http://www.w3.org/ns/prov#Activity"/>
        <rdfs:range rdf:resource="http://www.w3.org/ns/prov#Activity"/>
        <rdfs:comment xml:lang="en">An activity a2 is dependent on or informed by another activity a1, by way of some unspecified entity that is generated by a1 and used by a2.</rdfs:comment>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>wasInformedBy</rdfs:label>
        <prov:category>starting-point</prov:category>
        <prov:component>entities-activities</prov:component>
        <prov:inverse>informed</prov:inverse>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#Communication"/>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#qualifiedCommunication"/>
    </owl:ObjectProperty>
    


    <!-- https://w3id.org/mdo/calculation/hasXCFunctional -->

    <owl:ObjectProperty rdf:about="https://w3id.org/mdo/calculation/hasXCFunctional">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/DensityFunctionalTheory"/>
        <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
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasAddend -->

    <owl:DatatypeProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasAddend">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Addition"/>
        <rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A data property linking an addition with the addend value.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has addend</rdfs:label>
    </owl:DatatypeProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasBase -->

    <owl:DatatypeProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasBase">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Exponentiation"/>
        <rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A data property linking an exponentiation operation with the base value.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has base</rdfs:label>
    </owl:DatatypeProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasDifference -->

    <owl:DatatypeProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasDifference">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Subtraction"/>
        <rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A data property linking a subtraction with the difference value.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has difference</rdfs:label>
    </owl:DatatypeProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasDividend -->

    <owl:DatatypeProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasDividend">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Division"/>
        <rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A data property linking a division with the dividend value.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has dividend</rdfs:label>
    </owl:DatatypeProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasDivisor -->

    <owl:DatatypeProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasDivisor">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Division"/>
        <rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A data property linking a division with the divisor value.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has divisor</rdfs:label>
    </owl:DatatypeProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasExponent -->

    <owl:DatatypeProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasExponent">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Exponentiation"/>
        <rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A data property linking an exponentiation operation with the exponent value.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has exponent</rdfs:label>
    </owl:DatatypeProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasFactor -->

    <owl:DatatypeProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasFactor">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Multiplication"/>
        <rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A data property linking a multiplication with the factor value.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has factor</rdfs:label>
    </owl:DatatypeProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasMinuend -->

    <owl:DatatypeProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasMinuend">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Subtraction"/>
        <rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A data property linking a subtraction with the minuend value.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has minuend</rdfs:label>
    </owl:DatatypeProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasProduct -->

    <owl:DatatypeProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasProduct">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Multiplication"/>
        <rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A data property linking a multiplication with the product value.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has product</rdfs:label>
    </owl:DatatypeProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasQuotient -->

    <owl:DatatypeProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasQuotient">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Division"/>
        <rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A data property linking a division with the quotient value.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has quotient</rdfs:label>
    </owl:DatatypeProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasReference -->

    <owl:DatatypeProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasReference">
        <rdfs:domain rdf:resource="http://www.w3.org/2002/07/owl#Thing"/>
        <rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#anyURI"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A data property linking an entity with a reference (e.g. bibliographic) to another resource.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has reference</rdfs:label>
    </owl:DatatypeProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasSubtrahend -->

    <owl:DatatypeProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasSubtrahend">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Subtraction"/>
        <rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A data property linking a subtraction with the subtrahend value.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has subtrahend</rdfs:label>
    </owl:DatatypeProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasSum -->

    <owl:DatatypeProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasSum">
        <rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Addition"/>
        <rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A data property linking an addition with the sum value.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has sum</rdfs:label>
    </owl:DatatypeProperty>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/hasValue -->

    <owl:DatatypeProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/hasValue">
        <rdfs:domain rdf:resource="http://www.w3.org/2002/07/owl#Thing"/>
        <rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A data property linking an entity to its value.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">has value</rdfs:label>
    </owl:DatatypeProperty>
    


    <!-- http://www.w3.org/ns/prov#endedAtTime -->

    <owl:DatatypeProperty rdf:about="http://www.w3.org/ns/prov#endedAtTime">
        <rdfs:domain rdf:resource="http://www.w3.org/ns/prov#Activity"/>
        <rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#dateTime"/>
        <rdfs:comment xml:lang="en">The time at which an activity ended. See also prov:startedAtTime.</rdfs:comment>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>endedAtTime</rdfs:label>
        <prov:category>starting-point</prov:category>
        <prov:component>entities-activities</prov:component>
        <prov:editorialNote xml:lang="en">It is the intent that the property chain holds: (prov:qualifiedEnd o prov:atTime) rdfs:subPropertyOf prov:endedAtTime.</prov:editorialNote>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#End"/>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#atTime"/>
    </owl:DatatypeProperty>
    


    <!-- http://www.w3.org/ns/prov#startedAtTime -->

    <owl:DatatypeProperty rdf:about="http://www.w3.org/ns/prov#startedAtTime">
        <rdfs:domain rdf:resource="http://www.w3.org/ns/prov#Activity"/>
        <rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#dateTime"/>
        <rdfs:comment xml:lang="en">The time at which an activity started. See also prov:endedAtTime.</rdfs:comment>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>startedAtTime</rdfs:label>
        <prov:category>starting-point</prov:category>
        <prov:component>entities-activities</prov:component>
        <prov:editorialNote xml:lang="en">It is the intent that the property chain holds: (prov:qualifiedStart o prov:atTime) rdfs:subPropertyOf prov:startedAtTime.</prov:editorialNote>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#Start"/>
        <prov:qualifiedForm rdf:resource="http://www.w3.org/ns/prov#atTime"/>
    </owl:DatatypeProperty>
    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Classes
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    


    <!-- http://purls.helmholtz-metadaten.de/asmo/ANNNImodel -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/ANNNImodel">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/SimulationAlgorithm"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The axial next-nearest neighbor Ising (ANNNI) model is a variant of the Ising model used to describe the behavior of magnetic materials. The ANNNI model includes interactions between next-nearest neighbors along one of the crystallographic axes of the lattice, in addition to the nearest-neighbor interactions considered in the standard Ising model.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1098/rspa.2020.0319</obo:IAO_0000119>
        <rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string">In the simplest case of the comparison in stability of fcc versus hcp lattices, fcc corresponds to the ‘ferromagnetic’ arrangement of spins and is stable in the Ising model for J &gt; 0; and hcp is represented by ‘antiferromagnetic’ spin arrangement and is stable if J &lt; 0.</rdfs:comment>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">ANNNI Model</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Axial Next-Nearest-Neighbour Ising Model</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/AbInitioMolecularDynamics -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/AbInitioMolecularDynamics">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/ComputationalMethod"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Ab Initio Molecular Dynamics is a computational method where finite-temperature dynamical trajectories are generated by using forces obtained directly from electronic structure calculations performed ‘‘on the fly’’ as the simulation proceeds.</obo:IAO_0000115>
        <rdfs:label>Ab Initio Molecular Dynamics</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">AIMD</skos:altLabel>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Ab initio MD</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Addition -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Addition">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/MathematicalOperation"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">An arithmetic operation by which the total or sum of two or more numbers is computed, symbolized by the plus symbol +.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Addition</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Barostat -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Barostat">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/SimulationAlgorithm"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Barostat is an algorithm used in molecular dynamics simulations to control system pressure.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Barostat</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/BulkModulus -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/BulkModulus">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/CalculatedProperty"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Bulk modulus is a property that quantifies a material&apos;s resistance to uniform compression.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Bulk Modulus</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">B</skos:altLabel>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">K</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/CalculatedProperty -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/CalculatedProperty">
        <rdfs:label>Calculated Property</rdfs:label>
        <skos:definition>A calculated property is a property of a material resulting from a calculation or simulation.</skos:definition>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/ComputationalMethod -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/ComputationalMethod">
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Computational method is a method used to numerically solve mathematical models and study the behaviour of physical systems.</obo:IAO_0000115>
        <rdfs:label>Computational Method</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/DensityFunctionalTheory -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/DensityFunctionalTheory">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/ComputationalMethod"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Density functional theory is a computational method used to study the electronic structure and ground state of atoms, molecules, and, solids. This technique determines the properties of a many-electron system through functionals of the spatially dependent electron density.</obo:IAO_0000115>
        <rdfs:label>Density Functional Theory</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">DFT</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Division -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Division">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/MathematicalOperation"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">An arithmetic operation by which the quotient of two numbers (dividend and divisor) is computed, symbolized by / or ÷.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Division</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/EmbeddedAtomModel -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/EmbeddedAtomModel">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/InteratomicPotential"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Embedded Atom Model is a many-body interatomic potential which contains two contributions to the potential energy: the embedding term, which describes the energy required to embed an atom into an electron cloud, and the pair-wise interaction.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1103/PhysRevLett.50.1285</obo:IAO_0000119>
        <obo:OBCS_0000221 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">E(r) = \sum_i F_i (\rho_i(r_i)) + 1/2 \sum_{i,j} \varphi(r_{i,j})</obo:OBCS_0000221>
        <rdfs:label>Embedded Atom Model</rdfs:label>
        <skos:altLabel>EAM</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Energy -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Energy">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/PhysicalQuantity"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Energy is a physical quantity characterizing the ability of a system to do work.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1351/goldbook.E02101</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Energy</rdfs:label>
        <rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://qudt.org/vocab/quantitykind/Energy</rdfs:seeAlso>
        <rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://si-digital-framework.org/quantities/ENGY</rdfs:seeAlso>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">E</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/EnergyCalculation -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/EnergyCalculation">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Simulation"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Energy calculation is an activity where the energy of the system is computed within the given optimization constraints.</obo:IAO_0000115>
        <rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string">This activity does not specify the way the energy is calculated, it can be used to refer to a rigid calculation or also to energy minimization or optimization. See RelaxationDOF class for specifics about the constraints.</rdfs:comment>
        <rdfs:label>Energy Calculation</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/EnergyCutoff -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/EnergyCutoff">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/InputParameter"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Energy cutoff is the input parameter that defines the maximum kinetic energy of plane waves included in the basis set for electronic structure calculations.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Energy Cutoff</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/EquationOfStateFit -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/EquationOfStateFit">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/SimulationAlgorithm"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Equation of state is a relationship between the volume of a body and the pressure to which it is subjected. There are multiple proposed equations for fitting the values of the energy as a function of the volume obtained from ab-initio and molecular dynamics calculations.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Equation of State Fit</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">EOS</skos:altLabel>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Equation of State</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Exponentiation -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Exponentiation">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/MathematicalOperation"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">An arithmetic operation by which a number (the base) is raised to the power of another number (the exponent), symbolized by ** or ^. It represents repeated multiplication of the base by itself.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Exponentiation</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Force -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Force">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/PhysicalQuantity"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Force is a physical quantity that represents an interaction that causes mass to accelerate. It is a vector quantity, having both magnitude and direction.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1351/goldbook.F02480</obo:IAO_0000119>
        <obo:OBCS_0000221 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">F = ma</obo:OBCS_0000221>
        <rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string">According to Newton&apos;s second law of motion, force is the product of mass and acceleration (F = ma).</rdfs:comment>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Force</rdfs:label>
        <rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://qudt.org/vocab/quantitykind/Force</rdfs:seeAlso>
        <rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://si-digital-framework.org/quantities/FORC</rdfs:seeAlso>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">F</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/FormationEnergy -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/FormationEnergy">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/CalculatedProperty"/>
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Energy"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Formation energy is a property that quantifies the energy required to create a defect, molecule, or material from its constituent atoms or molecules in their standard states.</obo:IAO_0000115>
        <rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string">It is typically calculated as the difference between the total energy of the system containing the defect or structure and the total energy of the isolated constituent atoms or molecules.</rdfs:comment>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Formation Energy</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/FreeEnergy -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/FreeEnergy">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Energy"/>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Free Energy</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/FreeEnergyCalculation -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/FreeEnergyCalculation">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Simulation"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Free energy calculation is an activity where the thermodynamic free energy of a system is computed, often under specific conditions such as constant temperature and pressure, to determine system stability or phase transitions.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Free Energy Calculation</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/GibbsFreeEnergy -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/GibbsFreeEnergy">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/ThermodynamicFreeEnergy"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Gibbs free energy is a thermodynamic potential that measures the maximum amount of work that may be performed by a thermodynamically closed system at constant temperature and pressure.</obo:IAO_0000115>
        <obo:OBCS_0000221 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">G=H-TS</obo:OBCS_0000221>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Gibbs Free Energy</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">G</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/HelmholtzFreeEnergy -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/HelmholtzFreeEnergy">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/ThermodynamicFreeEnergy"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Helmholtz free energy is a thermodynamic potential that measures the useful work obtainable from a closed thermodynamic system at a constant temperature.</obo:IAO_0000115>
        <obo:OBCS_0000221 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">F = U-TS</obo:OBCS_0000221>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Helmholtz Free Energy</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">F</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/InputParameter -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/InputParameter">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/SimulationParameter"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Input Parameter is a parameter provided as input to the software tool performing the numerical calculations.</obo:IAO_0000115>
        <rdfs:label>Input Parameter</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/InteratomicPotential -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/InteratomicPotential">
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Interatomic potentials, in the context of computer simulations, are mathematical functions to calculate the potential energy of a system of atoms with given positions in space.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://en.wikipedia.org/wiki/Interatomic_potential</obo:IAO_0000119>
        <rdfs:label>Interatomic Potential</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/KPointMesh -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/KPointMesh">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/InputParameter"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">K-Point mesh type is an input parameter that indicates how the Bloch vectors (k points) used to sample the Brillouin zone are provided.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">KPoint Mesh</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/KineticEnergy -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/KineticEnergy">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/CalculatedProperty"/>
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Energy"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Kinetic energy is the energy due to motion.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1351/goldbook.K03402</obo:IAO_0000119>
        <obo:OBCS_0000221 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">E_k = (mv^2)/2</obo:OBCS_0000221>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Kinetic Energy</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/KineticMonteCarloMethod -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/KineticMonteCarloMethod">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/MonteCarloMethod"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Kinetic Monte Carlo Method is a variation of the Monte Carlo method, intended to simulate the time evolution of a process with known transition rates among states.</obo:IAO_0000115>
        <rdfs:label>Kinetic Monte Carlo Method</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">kMC</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Length -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Length">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/PhysicalQuantity"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Length is a physical quantity that measures the distance between two points.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1351/goldbook.L03498</obo:IAO_0000119>
        <rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Length is can also be understood to mean the longest dimension of an object.</rdfs:comment>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Length</rdfs:label>
        <rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://qudt.org/vocab/quantitykind/Length</rdfs:seeAlso>
        <rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://si-digital-framework.org/quantities/LENG</rdfs:seeAlso>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">l</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Lennard-JonesPotential -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Lennard-JonesPotential">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/InteratomicPotential"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Lennard-Jones Potential is a general two-body interatomic potential, which separates the interaction between atoms into a repulsive part, r^(–n), and attractive part, r^(–m), with (n &gt; m).</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1021/acs.jctc.4c00135</obo:IAO_0000119>
        <obo:OBCS_0000221 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">E(r) = 4\epsilon[(\sigma/r)^{12}-(\sigma/r)^{6}]</obo:OBCS_0000221>
        <rdfs:label>Lennard-Jones Potential</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">12-6 potential</skos:altLabel>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">LJ potential</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/MachineLearningPotential -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/MachineLearningPotential">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/InteratomicPotential"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Machine Learning Potential is an interatomic potential which maps the 3N-dimensional configurational space of the system onto its potential energy surface, represented by a discrete set of DFT energies included in the training dataset.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1016/j.actamat.2021.116980</obo:IAO_0000119>
        <rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Some of the most commonly used MLIP are: Atomic Cluster Expansion (ACE), Moment Tensor Potential (MTP) and Neural Network Potential (NNP)</rdfs:comment>
        <rdfs:label>Machine Learning Potential</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">MLIP</skos:altLabel>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">MLP</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Mass -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Mass">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/PhysicalQuantity"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Mass is a physical quantity that defines the amount of matter of a body. Mass is force divided by acceleration.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1351/goldbook.M03709</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Mass</rdfs:label>
        <rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://qudt.org/vocab/quantitykind/Mass</rdfs:seeAlso>
        <rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://si-digital-framework.org/quantities/MASS</rdfs:seeAlso>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">m</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/MathematicalOperation -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/MathematicalOperation">
        <rdfs:subClassOf rdf:resource="http://www.w3.org/ns/prov#Activity"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">In mathematics, an operation is a function which takes zero or more input values (also called &quot;operands&quot; or &quot;arguments&quot;) to a well-defined output value.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://en.wikipedia.org/wiki/Operation_(mathematics)</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Mathematical Operation</rdfs:label>
        <rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">http://purl.obolibrary.org/obo/NCIT_C54025</rdfs:seeAlso>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/ModifiedEmbeddedAtomModel -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/ModifiedEmbeddedAtomModel">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/InteratomicPotential"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Modified Embedded Atom Model is an interatomic potential which extends EAM to include angular forces.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1103/PhysRevB.46.2727</obo:IAO_0000119>
        <rdfs:label>Modified Embedded Atom Model</rdfs:label>
        <skos:altLabel>MEAM</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/MolecularDynamics -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/MolecularDynamics">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/ComputationalMethod"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Molecular dynamics is a computational method for simulation of complex systems, modelled at the atomic level. The equations of motion are solved numerically to follow the time evolution of the system, allowing the derivation of kinetic and thermodynamic properties of interest by means of ‘computer experiments’.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1038/npg.els.0003048</obo:IAO_0000119>
        <rdfs:label>Molecular Dynamics</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">MD</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/MolecularForceField -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/MolecularForceField">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/InteratomicPotential"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Molecular force field is a type of interatomic potential that contains the functional forms used to describe the intra- and inter-molecular potential energy of a collection of atoms, and the corresponding parameters that will determine the energy of a given configuration.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">ISBN-13: 9780192524706</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Force Field</rdfs:label>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Molecular Force Field</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/MolecularStatics -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/MolecularStatics">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/ComputationalMethod"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Molecular statics is a computational method that uses a constrained optimization technique to minimize the energy of the system at the atomic level. It is usually employed within a Molecular Dynamics framework.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Molecular Statics</rdfs:label>
        <rdfs:seeAlso rdf:resource="http://purls.helmholtz-metadaten.de/asmo/MolecularDynamics"/>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">MS</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/MonteCarloMethod -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/MonteCarloMethod">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/ComputationalMethod"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Monte Carlo Method is a computational method that models the probability of different outcomes. The system is evolved to a new state which is chosen from a randomly generated ensemble of possible future states. Then, using some criteria, this new state is accepted or rejected with a certain probability.</obo:IAO_0000115>
        <rdfs:label>Monte Carlo Method</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">MC</skos:altLabel>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Monte Carlo Simulation</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Multiplication -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Multiplication">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/MathematicalOperation"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">An arithmetic operation by which the product of two numbers is computed, symbolized by x or *.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">http://purl.obolibrary.org/obo/NCIT_C90596</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Multiplication</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/NumberOfIonicSteps -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/NumberOfIonicSteps">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/InputParameter"/>
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/OutputParameter"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Number of ionic steps is a simulation parameter that refers to the total iterations performed in a simulation to update atomic positions based on forces until convergence is reached.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Number Of Ionic Steps</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/OutputParameter -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/OutputParameter">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/SimulationParameter"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Output Parameter is a parameter resulting from a software tool performing the numerical calculations.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Output Parameter</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/PeriodicBoundaryCondition -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/PeriodicBoundaryCondition">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/InputParameter"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Periodic boundary conditions (PBCs) are input parameters that define the directions in which the simulation cell is replicated to approximate an infinite system.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Periodic Boundary Condition</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">PBC</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/PhysicalQuantity -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/PhysicalQuantity">
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Attribute of a phenomenon, body or substance that may be distinguished qualitatively and determined quantitatively.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1351/goldbook.Q04982</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Physical Quantity</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/PointDefectCreation -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/PointDefectCreation">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/StructureManipulation"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Point defect creation is a type of structure manipulation to introduce a point defect, i.e. add, delete or substitute atoms.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Point Defect Creation</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/PoissonsRatio -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/PoissonsRatio">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/CalculatedProperty"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Poisson&apos;s ratio is a dimensionless property that quantifies the Poisson effect, which describes the deformation (expansion or contraction) of a material in the direction perpendicular to the applied load. It is the ratio of the transverse strain to the axial strain in a material subjected to uniaxial stress.</obo:IAO_0000115>
        <obo:OBCS_0000221 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">ν = - transverse_strain / axial_strain</obo:OBCS_0000221>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Poisson&apos;s Ratio</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">ν</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/PotentialEnergy -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/PotentialEnergy">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/CalculatedProperty"/>
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Energy"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Potential energy is the energy of position or orientation in a field of force.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1351/goldbook.P04778</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Potential Energy</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Pressure -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Pressure">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/PhysicalQuantity"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Pressure is a physical quantity that expresses the normal force acting on a surface divided by the area of that surface.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1351/goldbook.P04819</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Pressure</rdfs:label>
        <rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://qudt.org/vocab/quantitykind/Pressure</rdfs:seeAlso>
        <rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://si-digital-framework.org/quantities/PRES</rdfs:seeAlso>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">P</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/QuasiHarmonicApproximation -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/QuasiHarmonicApproximation">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/SimulationAlgorithm"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The Quasi-Harmonic Approximation (QHA) is a phonon-based model that extends the harmonic approximation by treating vibrational frequencies as volume-dependent, thereby accounting for thermal effects such as thermal expansion.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Quasi-Harmonic Approximation</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/RelaxationDOF -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/RelaxationDOF">
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Relaxation Degrees of Freedom are the degrees of freedom allowed for the relaxation of the simulation cell in an atomistic simulation.</obo:IAO_0000115>
        <rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The instances of this class indicate the type of relaxation allowed, i.e. relaxation of the atomic positions, cell volume and cell shape.</rdfs:comment>
        <rdfs:label>Relaxation Degrees of Freedom</rdfs:label>
        <skos:altLabel>RelaxationDOF</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Rotation -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Rotation">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/SpatialTransformation"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Rotation is a type of spatial transformation described by the motion of an object around a point or axis.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Rotation</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Shear -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Shear">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/SpatialTransformation"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Shear is a type of spatial transformation in which an object is distorted such that its shape changes while parallel lines remain parallel, but angles between them may change. This transformation shifts parts of the object in a specific direction, typically along one axis, while keeping the opposite axis fixed.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Shear</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/ShearModulus -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/ShearModulus">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/CalculatedProperty"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Shear modulus, also known as the modulus of rigidity, is a measure of a material&apos;s resistance to shear deformation. It is defined as the ratio of shear stress (force per unit area applied parallel to the surface) to shear strain in the linear elastic region of the material.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Shear Modulus</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">G</skos:altLabel>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Modulus of rigidity</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Simulation -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Simulation">
        <rdfs:subClassOf rdf:resource="http://www.w3.org/ns/prov#Activity"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">In computational materials science, a simulation refers to the production of a computer model of a material system, for the purpose of imitating a process over time.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Simulation</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/SimulationAlgorithm -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/SimulationAlgorithm">
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A simulation algorithm is a computational method used to represent and approximate a system&apos;s behavior based on mathematical models and input parameters.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Simulation Algorithm</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/SimulationCellLength -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/SimulationCellLength">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/CalculatedProperty"/>
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Length"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The simulation cell length refers to the length (dimension) of the simulation cell or box.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Simulation Cell Length</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Box Length</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/SimulationCellVolume -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/SimulationCellVolume">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/CalculatedProperty"/>
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Volume"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The simulation cell volume refers to the volume of the simulation cell or box.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Simulation Cell Volume</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/SimulationParameter -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/SimulationParameter">
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Simulation parameter is a parameter for a software tool to perform numerical calculations.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Simulation Parameter</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/SimulationRunTime -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/SimulationRunTime">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Time"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Simulation run time is the actual elapsed time taken to execute a simulation on a computing system.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Simulation Run Time</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/SimulationTime -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/SimulationTime">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Time"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Simulation time is the time that progresses within a simulation, independent of real-world time, used to model and analyze the simulated system&apos;s behavior.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Simulation Time</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/SpatialTransformation -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/SpatialTransformation">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/StructureManipulation"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Spatial transformation is a type of structure manipulation to convert the coordinates of an image to the coordinates of a reference image.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1561/0600000009</obo:IAO_0000119>
        <rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The spatial transformations that involve translation or rotation are generally considered rigid body or Euclidean transformations, since the Euclidean distances within images are preserved. In contrast, the other ones are classified as non-rigid or elastic.</rdfs:comment>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Spatial Transformation</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/StatisticalEnsemble -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/StatisticalEnsemble">
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Statistical Ensemble is a collection of points in phase space. The points are distributed according to a probability density, which is determined by the chosen fixed macroscopic parameters (NPT, NVT, etc.). Each point represents a typical system at any particular instant of time.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">ISBN-13: 9780192524706</obo:IAO_0000119>
        <rdfs:label>Statistical Ensemble</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/StillingerWeberPotential -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/StillingerWeberPotential">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/InteratomicPotential"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Stillinger-Weber Potential is an interatomic potential comprising both two- and three-atom contributions to describe interactions in solid and liquid forms of Si (and other diamond structures).</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1103/PhysRevB.31.5262</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Stillinger-Weber Potential</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/StructureManipulation -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/StructureManipulation">
        <rdfs:subClassOf rdf:resource="http://www.w3.org/ns/prov#Activity"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Structure manipulation is an activity where methods are applied to a structure (e.g. atomic structure) to modify it.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Structure Manipulation</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Subtraction -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Subtraction">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/MathematicalOperation"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">An arithmetic operation by which the removal of a number from another number or amount is computed, symbolized by the minus symbol -.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Subtraction</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Temperature -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Temperature">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/PhysicalQuantity"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Temperature is a physical quantity that expresses the average measure of the kinetic energy of a system of particles.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Temperature</rdfs:label>
        <rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://qudt.org/vocab/quantitykind/Temperature</rdfs:seeAlso>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">T</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/ThermodynamicFreeEnergy -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/ThermodynamicFreeEnergy">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/CalculatedProperty"/>
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Energy"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Thermodynamic free energy is the energy in a physical system that can be converted to do work.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Thermodynamic Free Energy</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/ThermodynamicIntegration -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/ThermodynamicIntegration">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/SimulationAlgorithm"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Thermodynamic integration is a numerical method used to compute free energy differences between two states by integrating the average derivative of the system&apos;s energy with respect to a coupling parameter along a reversible path connecting the states.</obo:IAO_0000115>
        <rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string">It is commonly used in molecular simulations to calculate free energies of solvation, binding, or phase transitions.</rdfs:comment>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Thermodynamic Integration</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Thermostat -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Thermostat">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/SimulationAlgorithm"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Thermostat is an algorithm used in molecular dynamics simulations to control the system&apos;s temperature.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Thermostat</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Time -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Time">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/PhysicalQuantity"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Time is a base quantity in the measuring system upon which SI is based used to sequence and measure duration of events.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1351/goldbook.T06375</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Time</rdfs:label>
        <rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://qudt.org/vocab/quantitykind/Time</rdfs:seeAlso>
        <rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://si-digital-framework.org/quantities/TIME</rdfs:seeAlso>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">t</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/TimeStep -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/TimeStep">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/InputParameter"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Time step is an input parameter that indicates a discrete interval of simulated time used to update system state in molecular dynamics or other time-dependent simulations</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Time Step</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/TotalEnergy -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/TotalEnergy">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/CalculatedProperty"/>
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Energy"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">In mechanics, it is the sum of potential energy and kinetic energy.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Total Energy</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/TotalMagneticMoment -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/TotalMagneticMoment">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/CalculatedProperty"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Total magnetic moment is a property that quantifies the overall strength and direction of the magnetic field produced by a system, calculated as the vector sum of all individual magnetic moments contributed by its atoms, ions, or molecules.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Total Magnetic Moment</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Translation -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Translation">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/SpatialTransformation"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Translation is a type of spatial transformation described by the motion of every point of an object by the same distance in a given direction.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Translation</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Volume -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/Volume">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/PhysicalQuantity"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Volume is a physical quantity that measures the three-dimensional space contained within an object or shape.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Volume</rdfs:label>
        <rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://qudt.org/vocab/quantitykind/Volume</rdfs:seeAlso>
        <rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://si-digital-framework.org/quantities/VOLU</rdfs:seeAlso>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">V</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/VolumeRange -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/VolumeRange">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/InputParameter"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Volume range is an input parameter that indicates the predefined limits for the system&apos;s volume variation in a simulation.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Volume Range</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/YoungsModulus -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/asmo/YoungsModulus">
        <rdfs:subClassOf rdf:resource="http://purls.helmholtz-metadaten.de/asmo/CalculatedProperty"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Young&apos;s modulus is a property that quantifies the stiffness of a material, defined as the ratio of tensile stress (force per unit area) to tensile strain (proportional deformation in length) in the linear elastic region of a material&apos;s stress-strain curve.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Young’s Modulus</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">E</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/cmso/ComputationalSample -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/cmso/ComputationalSample">
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A computational sample is a representative system of a material for analysis through computational methods in the context of materials science.</obo:IAO_0000115>
        <rdfs:label>Computational Sample</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/cmso/Plane -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/cmso/Plane">
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">In mathematics, a plane is a two-dimensional space or flat surface that extends indefinitely.</obo:IAO_0000115>
        <obo:OBCS_0000221 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">𝑎 𝑥 + 𝑏 𝑦 + 𝑐 𝑧 + 𝑑 = 0</obo:OBCS_0000221>
        <rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The equation of a plane is 𝑎 𝑥 + 𝑏 𝑦 + 𝑐 𝑧 + 𝑑 = 0 , where 𝑎 , 𝑏 , and 𝑐 are the components of the normal vector ⃑ 𝑛 = ( 𝑎 , 𝑏 , 𝑐 ) , which is perpendicular to the plane or any vector parallel to the plane.</rdfs:comment>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Plane</rdfs:label>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/cmso/SimulationCell -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/cmso/SimulationCell">
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A simulation cell is a representation of the structure or system to be simulated. It is often a three-dimensional box (although not necessarily), where information about the crystal structure and material is contained.</obo:IAO_0000115>
        <rdfs:label>Simulation Cell</rdfs:label>
        <skos:altLabel>Box</skos:altLabel>
        <skos:altLabel>Supercell</skos:altLabel>
    </owl:Class>
    


    <!-- http://purls.helmholtz-metadaten.de/cmso/Vector -->

    <owl:Class rdf:about="http://purls.helmholtz-metadaten.de/cmso/Vector">
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Vector is a quantity that has a magnitude and direction.</obo:IAO_0000115>
        <rdfs:label>Vector</rdfs:label>
    </owl:Class>
    


    <!-- http://qudt.org/schema/qudt/Unit -->

    <owl:Class rdf:about="http://qudt.org/schema/qudt/Unit">
        <terms:description rdf:datatype="http://qudt.org/schema/qudt/LatexString">A unit of measure, or unit, is a particular quantity value that has been chosen as a scale for measuring other quantities the same kind (more generally of equivalent dimension). For example, the meter is a quantity of length that has been rigorously defined and standardized by the BIPM (International Board of Weights and Measures). Any measurement of the length can be expressed as a number multiplied by the unit meter. More formally, the value of a physical quantity Q with respect to a unit (U) is expressed as the scalar multiple of a real number (n) and U, as  \(Q = nU\).</terms:description>
        <rdfs:isDefinedBy rdf:resource="http://qudt.org/2.1/schema/qudt"/>
        <rdfs:label>Unit</rdfs:label>
    </owl:Class>
    


    <!-- http://www.w3.org/ns/prov#Activity -->

    <owl:Class rdf:about="http://www.w3.org/ns/prov#Activity">
        <owl:disjointWith rdf:resource="http://www.w3.org/ns/prov#Entity"/>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>Activity</rdfs:label>
        <prov:category>starting-point</prov:category>
        <prov:component>entities-activities</prov:component>
        <prov:constraints rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">http://www.w3.org/TR/2013/REC-prov-constraints-20130430/#prov-dm-constraints-fig</prov:constraints>
        <prov:definition>An activity is something that occurs over a period of time and acts upon or with entities; it may include consuming, processing, transforming, modifying, relocating, using, or generating entities.</prov:definition>
        <prov:dm rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-Activity</prov:dm>
        <prov:n rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-Activity</prov:n>
    </owl:Class>
    


    <!-- http://www.w3.org/ns/prov#Agent -->

    <owl:Class rdf:about="http://www.w3.org/ns/prov#Agent">
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>Agent</rdfs:label>
        <prov:category>starting-point</prov:category>
        <prov:component>agents-responsibility</prov:component>
        <prov:definition xml:lang="en">An agent is something that bears some form of responsibility for an activity taking place, for the existence of an entity, or for another agent&apos;s activity. </prov:definition>
        <prov:dm rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-agent</prov:dm>
        <prov:n rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-Agent</prov:n>
    </owl:Class>
    


    <!-- http://www.w3.org/ns/prov#Entity -->

    <owl:Class rdf:about="http://www.w3.org/ns/prov#Entity">
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>Entity</rdfs:label>
        <prov:category>starting-point</prov:category>
        <prov:component>entities-activities</prov:component>
        <prov:constraints rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">http://www.w3.org/TR/2013/REC-prov-constraints-20130430/#prov-dm-constraints-fig</prov:constraints>
        <prov:definition xml:lang="en">An entity is a physical, digital, conceptual, or other kind of thing with some fixed aspects; entities may be real or imaginary. </prov:definition>
        <prov:dm rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-entity</prov:dm>
        <prov:n rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-Entity</prov:n>
    </owl:Class>
    


    <!-- http://www.w3.org/ns/prov#Organization -->

    <owl:Class rdf:about="http://www.w3.org/ns/prov#Organization">
        <rdfs:subClassOf rdf:resource="http://www.w3.org/ns/prov#Agent"/>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>Organization</rdfs:label>
        <prov:category>expanded</prov:category>
        <prov:component>agents-responsibility</prov:component>
        <prov:definition>An organization is a social or legal institution such as a company, society, etc.</prov:definition>
        <prov:dm rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-agent</prov:dm>
        <prov:n rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-types</prov:n>
    </owl:Class>
    


    <!-- http://www.w3.org/ns/prov#Person -->

    <owl:Class rdf:about="http://www.w3.org/ns/prov#Person">
        <rdfs:subClassOf rdf:resource="http://www.w3.org/ns/prov#Agent"/>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>Person</rdfs:label>
        <prov:category>expanded</prov:category>
        <prov:component>agents-responsibility</prov:component>
        <prov:definition xml:lang="en">Person agents are people.</prov:definition>
        <prov:dm rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-agent</prov:dm>
        <prov:n rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-types</prov:n>
    </owl:Class>
    


    <!-- http://www.w3.org/ns/prov#SoftwareAgent -->

    <owl:Class rdf:about="http://www.w3.org/ns/prov#SoftwareAgent">
        <rdfs:subClassOf rdf:resource="http://www.w3.org/ns/prov#Agent"/>
        <rdfs:isDefinedBy rdf:resource="http://www.w3.org/ns/prov-o#"/>
        <rdfs:label>SoftwareAgent</rdfs:label>
        <prov:category>expanded</prov:category>
        <prov:component>agents-responsibility</prov:component>
        <prov:definition xml:lang="en">A software agent is running software.</prov:definition>
        <prov:dm rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-agent</prov:dm>
        <prov:n rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-types</prov:n>
    </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/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>
    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Individuals
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    


    <!-- http://purls.helmholtz-metadaten.de/asmo/AddAtom -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/AddAtom">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/PointDefectCreation"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Substitution of an atom to create an impurity.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Add Atom</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/AndersenBarostat -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/AndersenBarostat">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Barostat"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The Andersen barostat is a barostat method that couples the system to a pressure bath by introducing an extra degree of freedom (a &quot;piston&quot;) to adjust the simulation box volume isotropically.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Andersen Barostat</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/AndersenThermostat -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/AndersenThermostat">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Thermostat"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The Andersen thermostat is a stochastic thermostat method that maintains the system&apos;s temperature by simulating random collisions with a fictitious heat bath. During these collisions, the momentum of randomly selected particles is instantaneously reassigned according to the Boltzmann distribution at the target temperature, controlled by a collision frequency parameter. This approach introduces temperature fluctuations while ensuring thermal equilibrium with the desired temperature.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1063/1.439486</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Andersen Thermostat</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/AtomicPositionRelaxation -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/AtomicPositionRelaxation">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/RelaxationDOF"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Atomic positions are allowed to change in the calculation.</obo:IAO_0000115>
        <rdfs:label>Atomic Position Relaxation</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/BerendsenBarostat -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/BerendsenBarostat">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Barostat"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The Berendsen barostat is a barostat method that controls system pressure by scaling the simulation box volume (and thus atomic coordinates) based on the difference between current and target pressures. It weakly couples the system to an external pressure bath for smooth equilibration.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Berendsen Barostat</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/BerendsenThermostat -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/BerendsenThermostat">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Thermostat"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The Berendsen thermostat is a thermostat algorithm that adjusts the velocities of particles to control the system&apos;s temperature by rescaling them at each time step. It uses a damping parameter to determine how quickly the temperature approaches a desired value, allowing for a smooth temperature transition.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1007/978-94-009-6463-1_16</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Berendsen Thermostat</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/BirchMurnaghan -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/BirchMurnaghan">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/EquationOfStateFit"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Equation of state proposed by Albert Francis Birch in 1947, based on the Murnaghan equation.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1103/PhysRev.71.809</obo:IAO_0000119>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://en.wikipedia.org/wiki/Birch%E2%80%93Murnaghan_equation_of_state</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Birch-Murnaghan</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/BussiDonadioParrinello -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/BussiDonadioParrinello">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Thermostat"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The Bussi-Donadio-Parrinello (BDP) thermostat, also known as canonical sampling through velocity rescaling (CSVR), is a thermostat algorithm designed to maintain a constant temperature while ensuring proper sampling of the canonical ensemble. This method extends the Berendsen thermostat by stochastically rescaling the velocities of particles, allowing the kinetic energy to fluctuate around a target value derived from the canonical equilibrium distribution.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1063/1.2408420</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Bussi-Donadio-Parrinello</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/CanonicalEnsemble -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/CanonicalEnsemble">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/StatisticalEnsemble"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">In the canonical ensemble the temperature, volume, and the number of particles of every species are kept constant.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">ISBN-13: 978-0323902922</obo:IAO_0000119>
        <rdfs:label>Canonical Ensemble</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">NVT ensemble</skos:altLabel>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/CellShapeRelaxation -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/CellShapeRelaxation">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/RelaxationDOF"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Cell shape is allowed to change in the calculation.</obo:IAO_0000115>
        <rdfs:label>Cell Shape Relaxation</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/CellVolumeRelaxation -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/CellVolumeRelaxation">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/RelaxationDOF"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Cell volume is allowed to change in the calculation.</obo:IAO_0000115>
        <rdfs:label>Cell Volume Relaxation</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/DeleteAtom -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/DeleteAtom">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/PointDefectCreation"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Deletion of an atom to create a vacancy.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Delete Atom</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/ExplicitKPointMesh -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/ExplicitKPointMesh">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/KPointMesh"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">An explicit k-point mesh refers to an input where the software will use exactly the points provided.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Explicit KPoint Mesh</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/GammaCenteredKPointMesh -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/GammaCenteredKPointMesh">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/KPointMesh"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A gamma-centered k-point mesh refers to a grid where the k-points are arranged symmetrically around the Gamma point (k = 0).</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Gamma-Centered KPoint Mesh</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/GrandCanonicalEnsemble -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/GrandCanonicalEnsemble">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/StatisticalEnsemble"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">In the grand canonical ensemble the temperature, volume, and the chemical potential are kept constant.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">ISBN-13: 978-0323902922</obo:IAO_0000119>
        <rdfs:label>Grand Canonical Ensemble</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">µVT ensemble</skos:altLabel>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/IsoenthalpicIsobaricEnsemble -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/IsoenthalpicIsobaricEnsemble">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/StatisticalEnsemble"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">In the isoenthalpic-isobaric ensemble the enthalpy, pressure, and the number of particles of every species are kept constant.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">ISBN-13: 978-0323902922</obo:IAO_0000119>
        <rdfs:label>Isoenthalpic–Isobaric Ensemble</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">NPH ensemble</skos:altLabel>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/IsothermalIsobaricEnsemble -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/IsothermalIsobaricEnsemble">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/StatisticalEnsemble"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">In the isothermal-isobaric ensemble the temperature, pressure, and the number of particles of every species are kept constant.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">ISBN-13: 978-0323902922</obo:IAO_0000119>
        <rdfs:label>Isothermal–Isobaric Ensemble</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">NPT ensemble</skos:altLabel>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Langevin -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/Langevin">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Thermostat"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Langevin thermostat is a thermostat, which mimics the coupling of the system of interest to a thermal bath by modifying Newton&apos;s equations of motion in two ways: first, a ‘random force’ term is introduced: this is the stochastic element of the algorithm. Second, a deterministic ‘frictional force’ is added, proportional to particle velocities. The strength of these terms, and the prescribed temperature, are connected by the fluctuation–dissipation theorem.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">&quot;Computer Simulation of Liquids&quot;, ISBN-13 : ‎978-0198556459</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Langevin</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/MicrocanonicalEnsemble -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/MicrocanonicalEnsemble">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/StatisticalEnsemble"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">In the microcanonical ensemble the energy, volume, and the number of particles of every species are kept constant.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">ISBN-13: 978-0323902922</obo:IAO_0000119>
        <rdfs:label>Microcanonical Ensemble</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#string">NVE ensemble</skos:altLabel>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/MonkhorstPackKPointMesh -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/MonkhorstPackKPointMesh">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/KPointMesh"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">A Monkhorst-Pack k-point mesh refers to a regular grid of k-points for sampling the Brillouin zone.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Monkhorst Pack KPoint Mesh</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Murnaghan -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/Murnaghan">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/EquationOfStateFit"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Equation of state proposed by Francis D. Murnaghan in 1944. The Murnaghan equation is derived, under certain assumptions, from the equations of continuum mechanics. It involves two adjustable parameters: the modulus of incompressibility K0 and its first derivative with respect to the pressure, K′0, both measured at ambient pressure.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">&quot;Finite Deformation of an Elastic Solid&quot;, Applied mathematics series, ISSN 0272-1643</obo:IAO_0000119>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://en.wikipedia.org/wiki/Murnaghan_equation_of_state</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Murnaghan</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/NoseHoover -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/NoseHoover">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Thermostat"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The Nosé–Hoover thermostat is a deterministic algorithm for constant-temperature molecular dynamics simulations. Nosé–Hoover thermostat maintains constant-temperature condition (canonical ensemble) by connecting the system to a heat bath through an additional degree of freedom.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1063%2F1.447334</obo:IAO_0000119>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1103%2FPhysRevA.31.1695</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Nose-Hoover</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/ParrinelloRahman -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/ParrinelloRahman">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Barostat"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">The Parrinello-Rahman barostat is a barostat method that controls system pressure by allowing both the volume and shape of the simulation box to fluctuate.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Parrinello-Rahman</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/PeriodicityInXdirection -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/PeriodicityInXdirection">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/PeriodicBoundaryCondition"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Input parameter defining whether periodicity in the X-axis of the simulation cell is enabled.</obo:IAO_0000115>
        <rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string">In most cases, it refers to the use of periodic boundary conditions in molecular dynamics.</rdfs:comment>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Periodicity in X-direction</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/PeriodicityInYdirection -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/PeriodicityInYdirection">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/PeriodicBoundaryCondition"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Input parameter defining whether periodicity in the Y-axis of the simulation cell is enabled.</obo:IAO_0000115>
        <rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string">In most cases, it refers to the use of periodic boundary conditions in molecular dynamics.</rdfs:comment>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Periodicity in Y-direction</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/PeriodicityInZdirection -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/PeriodicityInZdirection">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/PeriodicBoundaryCondition"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Input parameter defining whether periodicity in the Z-axis of the simulation cell is enabled.</obo:IAO_0000115>
        <rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string">In most cases, it refers to the use of periodic boundary conditions in molecular dynamics.</rdfs:comment>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Periodicity in Z-direction</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/SubstituteAtom -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/SubstituteAtom">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/PointDefectCreation"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Substitution of an atom to create an impurity.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Substitute Atom</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/ThirdOrderPolynomialFit -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/ThirdOrderPolynomialFit">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/EquationOfStateFit"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">EOS calculation using a third-order polynomial fit.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Third-order polynomial fit</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/VelocityRescaling -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/VelocityRescaling">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/Thermostat"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Velocity rescaling is a simple thermostat method used in molecular dynamics simulations to maintain a constant temperature by adjusting particle velocities at each time step. It resets the temperature of a group of atoms by explicitly rescaling their velocities.</obo:IAO_0000115>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Velocity Rescaling</rdfs:label>
    </owl:NamedIndividual>
    


    <!-- http://purls.helmholtz-metadaten.de/asmo/Vinet -->

    <owl:NamedIndividual rdf:about="http://purls.helmholtz-metadaten.de/asmo/Vinet">
        <rdf:type rdf:resource="http://purls.helmholtz-metadaten.de/asmo/EquationOfStateFit"/>
        <obo:IAO_0000115 rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Equation of state proposed by Pascal Vinet in 1987. It is a modification of the Birch–Murnaghan equation of state.</obo:IAO_0000115>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.1103/PhysRevB.35.1945</obo:IAO_0000119>
        <obo:IAO_0000119 rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://en.wikipedia.org/wiki/Rose%E2%80%93Vinet_equation_of_state</obo:IAO_0000119>
        <rdfs:label rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Vinet</rdfs:label>
        <skos:altLabel rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">Rose–Vinet</skos:altLabel>
    </owl:NamedIndividual>
</rdf:RDF>



<!-- Generated by the OWL API (version 4.5.9.2019-02-01T07:24:44Z) https://github.com/owlcs/owlapi -->