April 20, 2023 Dataset Open Access

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

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="001">2266</controlfield>
  <datafield tag="100" ind1=" " ind2=" ">
    <subfield code="a">Fiedler, Lenz</subfield>
    <subfield code="u">HZDR / CASUS</subfield>
    <subfield code="0">(orcid)0000-0002-8311-0613</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">Miller, Kyle D.</subfield>
    <subfield code="u">Sandia National Laboratories</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Cangi, Attila</subfield>
    <subfield code="u">HZDR / CASUS</subfield>
    <subfield code="0">(orcid)0000-0001-9162-262X</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="520" ind1=" " ind2=" ">
    <subfield code="a">&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;</subfield>
  </datafield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="s">5097731178</subfield>
    <subfield code="u">https://rodare.hzdr.de/record/2266/files/ml_electronic_temperature_data.zip</subfield>
    <subfield code="z">md5:1b21a1be318ae355556e9bf7d9d9acb2</subfield>
  </datafield>
  <datafield tag="245" ind1=" " ind2=" ">
    <subfield code="a">Scripts and models for "Machine learning the electronic structure of matter across temperatures"</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">dataset</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">user-rodare</subfield>
  </datafield>
  <datafield tag="909" ind1="C" ind2="O">
    <subfield code="o">oai:rodare.hzdr.de:2266</subfield>
    <subfield code="p">openaire_data</subfield>
    <subfield code="p">user-rodare</subfield>
  </datafield>
  <datafield tag="024" ind1=" " ind2=" ">
    <subfield code="a">10.14278/rodare.2266</subfield>
    <subfield code="2">doi</subfield>
  </datafield>
  <controlfield tag="005">20241024145832.0</controlfield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="a">https://www.hzdr.de/publications/Publ-36845</subfield>
    <subfield code="i">isIdenticalTo</subfield>
    <subfield code="n">url</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="a">https://www.hzdr.de/publications/Publ-39797</subfield>
    <subfield code="i">isReferencedBy</subfield>
    <subfield code="n">url</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="a">https://www.hzdr.de/publications/Publ-37111</subfield>
    <subfield code="i">isReferencedBy</subfield>
    <subfield code="n">url</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="a">10.14278/rodare.2265</subfield>
    <subfield code="i">isVersionOf</subfield>
    <subfield code="n">doi</subfield>
  </datafield>
  <datafield tag="650" ind1="1" ind2="7">
    <subfield code="a">cc-by</subfield>
    <subfield code="2">opendefinition.org</subfield>
  </datafield>
  <datafield tag="260" ind1=" " ind2=" ">
    <subfield code="c">2023-04-20</subfield>
  </datafield>
</record>