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asmo.owl
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asmo.owl
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<?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/">
<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">0.0.1</owl:versionInfo>
<schema:citation rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Azocar Guzman, A., Menon, S., Hofmann, V., Hickel, T., Sandfeld. S. (2024), Atomistic Simulation Methods Ontology, https://purls.helmholtz-metadaten.de/asmo/</schema:citation>
<schema:creativeWorkStatus rdf:datatype="http://www.w3.org/2001/XMLSchema#string">Pre-release</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: 'Shall be Aristotelian, formalized and normalized. Can be augmented with colloquial definitions' 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't be evaluated by those criteria.
On the specifics of the proposed definition:
We don't have definitions of 'meaning' or 'expression' or 'property'. For 'reference' in the intended sense I think we use the term 'denotation'. For 'expression', I think we you mean symbol, or identifier. For 'meaning' it differs for class and property. For class we want documentation that let's the intended reader determine whether an entity is instance of the class, or not. For property we want documentation that let's the intended reader determine, given a pair of potential relata, whether the assertion that the relation holds is true. The 'intended reader' 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:<http://purl.obolibrary.org/obo/obi></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:<http://purl.obolibrary.org/obo/obi></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/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"/>
<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/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>
<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/PhysicalQuantity"/>
<rdf:Description rdf:about="http://purls.helmholtz-metadaten.de/asmo/SimulationParameter"/>
<rdf:Description rdf:about="http://purls.helmholtz-metadaten.de/cmso/CalculatedProperty"/>
</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/wasCalculatedBy -->
<owl:ObjectProperty rdf:about="http://purls.helmholtz-metadaten.de/asmo/wasCalculatedBy">
<rdfs:domain rdf:resource="http://purls.helmholtz-metadaten.de/cmso/CalculatedProperty"/>
<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 <a href="#owl-profile">PROV-O OWL Profile</a>.</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:domain rdf:resource="https://w3id.org/mdo/calculation/DensityFunctionalTheoryMethod"/>
<rdfs:range rdf:resource="https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional"/>
<rdfs:comment xml:lang="en">hasXCFunctional represents the relationship between a density functional theory method and the exchange-correlation energy functionals it takes.</rdfs:comment>
<rdfs:label xml:lang="en">has XC functional</rdfs:label>
</owl:ObjectProperty>
<!--
///////////////////////////////////////////////////////////////////////////////////////
//
// Data properties
//
///////////////////////////////////////////////////////////////////////////////////////
-->
<!-- 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/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/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/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/cmso/hasReference -->
<owl:DatatypeProperty rdf:about="http://purls.helmholtz-metadaten.de/cmso/hasReference">
<rdfs:domain rdf:resource="http://www.w3.org/2002/07/owl#Thing"/>
<rdfs:range rdf:resource="http://www.w3.org/2000/01/rdf-schema#Literal"/>
<obo:IAO_0000115>A data property linking an entity with a reference (e.g. bibliographic) to another resource.</obo:IAO_0000115>
<rdfs:label>has reference</rdfs:label>
</owl:DatatypeProperty>
<!-- http://purls.helmholtz-metadaten.de/cmso/hasValue -->
<owl:DatatypeProperty rdf:about="http://purls.helmholtz-metadaten.de/cmso/hasValue">
<rdfs:domain>
<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"/>
<rdf:Description rdf:about="http://purls.helmholtz-metadaten.de/cmso/CalculatedProperty"/>
</owl:unionOf>
</owl:Class>
</rdfs:domain>
<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>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/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>