April 20, 2023 Dataset Open Access

Fiedler, Lenz; Modine, Normand A.; Miller, Kyle D.; Cangi, Attila

DCAT Export

<?xml version='1.0' encoding='utf-8'?>
<rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:adms="http://www.w3.org/ns/adms#" xmlns:cnt="http://www.w3.org/2011/content#" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:dct="http://purl.org/dc/terms/" xmlns:dctype="http://purl.org/dc/dcmitype/" xmlns:dcat="http://www.w3.org/ns/dcat#" xmlns:duv="http://www.w3.org/ns/duv#" xmlns:foaf="http://xmlns.com/foaf/0.1/" xmlns:frapo="http://purl.org/cerif/frapo/" xmlns:geo="http://www.w3.org/2003/01/geo/wgs84_pos#" xmlns:gsp="http://www.opengis.net/ont/geosparql#" xmlns:locn="http://www.w3.org/ns/locn#" xmlns:org="http://www.w3.org/ns/org#" xmlns:owl="http://www.w3.org/2002/07/owl#" xmlns:prov="http://www.w3.org/ns/prov#" xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#" xmlns:schema="http://schema.org/" xmlns:skos="http://www.w3.org/2004/02/skos/core#" xmlns:vcard="http://www.w3.org/2006/vcard/ns#" xmlns:wdrs="http://www.w3.org/2007/05/powder-s#">
  <rdf:Description rdf:about="https://doi.org/10.14278/rodare.2266">
    <rdf:type rdf:resource="http://www.w3.org/ns/dcat#Dataset"/>
    <dct:type rdf:resource="http://purl.org/dc/dcmitype/Dataset"/>
    <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.14278/rodare.2266</dct:identifier>
    <foaf:page rdf:resource="https://doi.org/10.14278/rodare.2266"/>
    <dct:creator>
      <rdf:Description rdf:about="http://orcid.org/0000-0002-8311-0613">
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Fiedler, Lenz</foaf:name>
        <foaf:givenName>Lenz</foaf:givenName>
        <foaf:familyName>Fiedler</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>HZDR / CASUS</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:creator>
      <rdf:Description>
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Modine, Normand A.</foaf:name>
        <foaf:givenName>Normand A.</foaf:givenName>
        <foaf:familyName>Modine</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>Sandia National Laboratories</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:creator>
      <rdf:Description>
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Miller, Kyle D.</foaf:name>
        <foaf:givenName>Kyle D.</foaf:givenName>
        <foaf:familyName>Miller</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>Sandia National Laboratories</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:creator>
      <rdf:Description rdf:about="http://orcid.org/0000-0001-9162-262X">
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Cangi, Attila</foaf:name>
        <foaf:givenName>Attila</foaf:givenName>
        <foaf:familyName>Cangi</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>HZDR / CASUS</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:title>Scripts and models for "Machine learning the electronic structure of matter across temperatures"</dct:title>
    <dct:publisher>
      <foaf:Agent>
        <foaf:name>Rodare</foaf:name>
      </foaf:Agent>
    </dct:publisher>
    <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#gYear">2023</dct:issued>
    <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#date">2023-04-20</dct:issued>
    <owl:sameAs rdf:resource="https://rodare.hzdr.de/record/2266"/>
    <adms:identifier>
      <adms:Identifier>
        <skos:notation rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://rodare.hzdr.de/record/2266</skos:notation>
      </adms:Identifier>
    </adms:identifier>
    <owl:sameAs rdf:resource="https://www.hzdr.de/publications/Publ-36845"/>
    <dct:isReferencedBy rdf:resource="https://www.hzdr.de/publications/Publ-39797"/>
    <dct:isReferencedBy rdf:resource="https://www.hzdr.de/publications/Publ-37111"/>
    <dct:isVersionOf rdf:resource="https://doi.org/10.14278/rodare.2265"/>
    <dct:isPartOf rdf:resource="https://rodare.hzdr.de/communities/rodare"/>
    <owl:versionInfo>v1.0.0</owl:versionInfo>
    <dct:description>&lt;pre&gt;&lt;em&gt;# &lt;/em&gt;Data and Scripts for &amp;quot;Machine learning the electronic structure of matter across temperatures&amp;quot; This dataset contains data and calculation scripts for the publication &amp;quot;Machine learning the electronic structure of matter across temperatures&amp;quot;. Its goal is to enable interested parties to reproduce the experiments we have carried out. &lt;em&gt;## &lt;/em&gt;Prerequesites The following software versions are needed for the python scripts: &lt;em&gt;- &lt;/em&gt;`python`: 3.8.x &lt;em&gt;- &lt;/em&gt;`mala`: 1.2.0 &lt;em&gt;- &lt;/em&gt;`numpy`: 1.23.0 (lower version may work) Further, make sure you have downloaded additional data such as local pseudopotentials and training data. &lt;em&gt;## &lt;/em&gt;Contents &lt;em&gt;- &lt;/em&gt;`data_analysis/`: Contains scripts contain useful functions to reproduce the analysis carried out on the provided data. &lt;em&gt;- &lt;/em&gt;`model_training/`: Contains scripts that allow the training and testing of the models discussed in the accompanying publication. &lt;em&gt;- &lt;/em&gt;`trained_models`: Contains the models discussed in the accompanying publication. Per data set, five models with different random initializations were trained. &lt;/pre&gt;</dct:description>
    <dct:accessRights rdf:resource="http://publications.europa.eu/resource/authority/access-right/PUBLIC"/>
    <dct:accessRights>
      <dct:RightsStatement rdf:about="info:eu-repo/semantics/openAccess">
        <rdfs:label>Open Access</rdfs:label>
      </dct:RightsStatement>
    </dct:accessRights>
    <dcat:distribution>
      <dcat:Distribution>
        <dct:rights>
          <dct:RightsStatement rdf:about="https://creativecommons.org/licenses/by/4.0/legalcode">
            <rdfs:label>Creative Commons Attribution 4.0 International</rdfs:label>
          </dct:RightsStatement>
        </dct:rights>
        <dcat:accessURL rdf:resource="https://doi.org/10.14278/rodare.2266"/>
      </dcat:Distribution>
    </dcat:distribution>
  </rdf:Description>
</rdf:RDF>