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

MARC21 XML Export

<?xml version='1.0' encoding='UTF-8'?>
<record xmlns="http://www.loc.gov/MARC21/slim">
  <leader>00000nmm##2200000uu#4500</leader>
  <controlfield tag="005">20231013073201.0</controlfield>
  <datafield tag="100" ind1=" " ind2=" ">
    <subfield code="a">Ellis, J. Austin</subfield>
    <subfield code="u">Oak Ridge National Laboratory</subfield>
  </datafield>
  <datafield tag="540" ind1=" " ind2=" ">
    <subfield code="u">https://creativecommons.org/licenses/by/4.0/legalcode</subfield>
    <subfield code="a">Creative Commons Attribution 4.0 International</subfield>
  </datafield>
  <datafield tag="542" ind1=" " ind2=" ">
    <subfield code="l">open</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Fiedler, Lenz</subfield>
    <subfield code="u">Helmholtz-Zentrum Dresden-Rossendorf</subfield>
    <subfield code="0">(orcid)0000-0002-8311-0613</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Popoola, Gabriel A.</subfield>
    <subfield code="u">Sandia National Laboratories</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Modine, Normand A.</subfield>
    <subfield code="u">Sandia National Laboratories</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Stephens, John A.</subfield>
    <subfield code="u">Sandia National Laboratories</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Thompson, Aidan P.</subfield>
    <subfield code="u">Sandia National Laboratories</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Cangi, Attila</subfield>
    <subfield code="u">Helmholtz-Zentrum Dresden-Rossendorf</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Rajamanickam, Siva</subfield>
    <subfield code="u">Sandia National Laboratories</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">user-hzdr</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">user-rodare</subfield>
  </datafield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="s">440910766104</subfield>
    <subfield code="u">https://rodare.hzdr.de/record/1107/files/aluminium_data_set_mala.zip</subfield>
    <subfield code="z">md5:597c3051c77922fb5148f140a5249bda</subfield>
  </datafield>
  <controlfield tag="001">1107</controlfield>
  <datafield tag="909" ind1="C" ind2="O">
    <subfield code="o">oai:rodare.hzdr.de:1107</subfield>
    <subfield code="p">openaire_data</subfield>
    <subfield code="p">user-hzdr</subfield>
    <subfield code="p">user-rodare</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="a">https://www.hzdr.de/publications/Publ-33121</subfield>
    <subfield code="i">isIdenticalTo</subfield>
    <subfield code="n">url</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="a">10.14278/rodare.1106</subfield>
    <subfield code="i">isVersionOf</subfield>
    <subfield code="n">doi</subfield>
  </datafield>
  <datafield tag="024" ind1=" " ind2=" ">
    <subfield code="a">10.14278/rodare.1107</subfield>
    <subfield code="2">doi</subfield>
  </datafield>
  <datafield tag="260" ind1=" " ind2=" ">
    <subfield code="c">2021-07-08</subfield>
  </datafield>
  <datafield tag="520" ind1=" " ind2=" ">
    <subfield code="a">&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;</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">dataset</subfield>
  </datafield>
  <datafield tag="245" ind1=" " ind2=" ">
    <subfield code="a">LDOS/SNAP data for MALA: Aluminium at 298K and 933K</subfield>
  </datafield>
  <datafield tag="650" ind1="1" ind2="7">
    <subfield code="a">cc-by</subfield>
    <subfield code="2">opendefinition.org</subfield>
  </datafield>
</record>