Dataset Open Access

Scripts and Models for "Predicting electronic structures at any length scale with machine learning"

Fiedler, Lenz; Schmerler, Steve; Modine, Normand; Vogel, Dayton J.; Popoola, Gabriel A.; Thompson, Aidan; Rajamanickam, Sivasankaran; 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.1851">
    <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.1851</dct:identifier>
    <foaf:page rdf:resource="https://doi.org/10.14278/rodare.1851"/>
    <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:about="http://orcid.org/0000-0003-1354-0578">
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Schmerler, Steve</foaf:name>
        <foaf:givenName>Steve</foaf:givenName>
        <foaf:familyName>Schmerler</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>HZDR</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</foaf:name>
        <foaf:givenName>Normand</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:about="http://orcid.org/0000-0003-3612-0699">
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Vogel, Dayton J.</foaf:name>
        <foaf:givenName>Dayton J.</foaf:givenName>
        <foaf:familyName>Vogel</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>Popoola, Gabriel A.</foaf:name>
        <foaf:givenName>Gabriel A.</foaf:givenName>
        <foaf:familyName>Popoola</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>Elder Research, Inc.</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:creator>
      <rdf:Description rdf:about="http://orcid.org/0000-0002-0324-9114">
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Thompson, Aidan</foaf:name>
        <foaf:givenName>Aidan</foaf:givenName>
        <foaf:familyName>Thompson</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/0000-0002-5854-409X">
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Rajamanickam, Sivasankaran</foaf:name>
        <foaf:givenName>Sivasankaran</foaf:givenName>
        <foaf:familyName>Rajamanickam</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 "Predicting electronic structures at any length scale with machine learning"</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">2022</dct:issued>
    <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#date">2022-09-30</dct:issued>
    <owl:sameAs rdf:resource="https://rodare.hzdr.de/record/1851"/>
    <adms:identifier>
      <adms:Identifier>
        <skos:notation rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://rodare.hzdr.de/record/1851</skos:notation>
      </adms:Identifier>
    </adms:identifier>
    <owl:sameAs rdf:resource="https://www.hzdr.de/publications/Publ-35305"/>
    <dct:isReferencedBy rdf:resource="https://www.hzdr.de/publications/Publ-35418"/>
    <dct:isVersionOf rdf:resource="https://doi.org/10.14278/rodare.1850"/>
    <dct:isPartOf rdf:resource="https://rodare.hzdr.de/communities/rodare"/>
    <owl:versionInfo>1.0.0</owl:versionInfo>
    <dct:description>&lt;pre&gt;&lt;strong&gt;Scripts and Models for &amp;quot;Predicting the Electronic Structure of Matter on Ultra-Large Scales&amp;quot;&lt;/strong&gt; This data set contains scripts and models to reproduce the results of our manuscript &amp;quot;Physics-informed Machine Learning Models for Scalable Density Functional Theory Calculations&amp;quot;. The scripts are supposed to be used in conjunction with the ab-initio data sets also published alongside our research article. &lt;em&gt;Requirements&lt;/em&gt; &lt;em&gt; &lt;/em&gt;python&amp;gt;=3.7.x mala&amp;gt;=1.1.0 ase numpy &lt;em&gt;Contents&lt;/em&gt; | Folder name | Description | |------------------|--------------------------------------------------| | data_analysis/ | Run script for RDF calculations | | model_inference/ | Run script to run inference based on MALA models | | model_training/ | Run script to train MALA models | | trained_models/ | Trained models for beryllium and aluminium | &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.1851"/>
      </dcat:Distribution>
    </dcat:distribution>
  </rdf:Description>
</rdf:RDF>
736
498
views
downloads
All versions This version
Views 736736
Downloads 498498
Data volume 3.0 GB3.0 GB
Unique views 278278
Unique downloads 8888

Share

Cite as