July 8, 2021 Dataset Open Access

Ellis, J. Austin; Fiedler, Lenz; Popoola, Gabriel A.; Modine, Normand A.; Stephens, John A.; Thompson, Aidan P.; Cangi, Attila; Rajamanickam, Siva

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  <identifier identifierType="DOI">10.14278/rodare.1107</identifier>
  <creators>
    <creator>
      <creatorName>Ellis, J. Austin</creatorName>
      <givenName>J. Austin</givenName>
      <familyName>Ellis</familyName>
      <affiliation>Oak Ridge National Laboratory</affiliation>
    </creator>
    <creator>
      <creatorName>Fiedler, Lenz</creatorName>
      <givenName>Lenz</givenName>
      <familyName>Fiedler</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-8311-0613</nameIdentifier>
      <affiliation>Helmholtz-Zentrum Dresden-Rossendorf</affiliation>
    </creator>
    <creator>
      <creatorName>Popoola, Gabriel A.</creatorName>
      <givenName>Gabriel A.</givenName>
      <familyName>Popoola</familyName>
      <affiliation>Sandia National Laboratories</affiliation>
    </creator>
    <creator>
      <creatorName>Modine, Normand A.</creatorName>
      <givenName>Normand A.</givenName>
      <familyName>Modine</familyName>
      <affiliation>Sandia National Laboratories</affiliation>
    </creator>
    <creator>
      <creatorName>Stephens, John A.</creatorName>
      <givenName>John A.</givenName>
      <familyName>Stephens</familyName>
      <affiliation>Sandia National Laboratories</affiliation>
    </creator>
    <creator>
      <creatorName>Thompson, Aidan P.</creatorName>
      <givenName>Aidan P.</givenName>
      <familyName>Thompson</familyName>
      <affiliation>Sandia National Laboratories</affiliation>
    </creator>
    <creator>
      <creatorName>Cangi, Attila</creatorName>
      <givenName>Attila</givenName>
      <familyName>Cangi</familyName>
      <affiliation>Helmholtz-Zentrum Dresden-Rossendorf</affiliation>
    </creator>
    <creator>
      <creatorName>Rajamanickam, Siva</creatorName>
      <givenName>Siva</givenName>
      <familyName>Rajamanickam</familyName>
      <affiliation>Sandia National Laboratories</affiliation>
    </creator>
  </creators>
  <titles>
    <title>LDOS/SNAP data for MALA: Aluminium at 298K and 933K</title>
  </titles>
  <publisher>Rodare</publisher>
  <publicationYear>2021</publicationYear>
  <dates>
    <date dateType="Issued">2021-07-08</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://rodare.hzdr.de/record/1107</alternateIdentifier>
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  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsIdenticalTo">https://www.hzdr.de/publications/Publ-33121</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.14278/rodare.1106</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/hzdr</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/rodare</relatedIdentifier>
  </relatedIdentifiers>
  <version>v1.0.0</version>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;LDOS/SNAP data for MALA: Aluminium at 298K and 933K (liquid+solid).&lt;/p&gt;

&lt;p&gt;&amp;nbsp;&lt;/p&gt;

&lt;p&gt;Code development was done jointly by the authors.&lt;/p&gt;

&lt;p&gt;The calculations have mainly been performed by:&lt;br&gt;
DFT-MD snapshots / DFT calculations (LDOS data): N. A. Modine (at SNL)&lt;/p&gt;

&lt;p&gt;SNAP data generation: A. P. Thompson (at SNL)&lt;/p&gt;

&lt;p&gt;Neural network training: J. A. Ellis (ORNL, formerly SNL), G. A. Popoola (SNL), L. Fiedler (HZDR)&lt;/p&gt;</description>
  </descriptions>
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