February 1, 2024 Dataset Open Access

Martinetto, Vincent; Shah, Karan; Cangi, Attila; Pribram-Jones, Aurora

MARC21 XML Export

<?xml version='1.0' encoding='UTF-8'?>
<record xmlns="http://www.loc.gov/MARC21/slim">
  <leader>00000nmm##2200000uu#4500</leader>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">user-casus</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">user-matter</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">user-rodare</subfield>
  </datafield>
  <datafield tag="260" ind1=" " ind2=" ">
    <subfield code="c">2024-02-01</subfield>
  </datafield>
  <datafield tag="024" ind1=" " ind2=" ">
    <subfield code="a">10.14278/rodare.2720</subfield>
    <subfield code="2">doi</subfield>
  </datafield>
  <datafield tag="520" ind1=" " ind2=" ">
    <subfield code="a">&lt;p&gt;This data repository contains the datasets used in the paper &amp;quot;Inverting the Kohn-Sham equations with physics-informed machine learning&amp;quot;.&amp;nbsp;&lt;/p&gt;

&lt;p&gt;It contains the data generation scripts, datasets for the systems used in the paper (Single Well - 1D atom, Double Well - 1D diatomic molecule) and output potentials&amp;nbsp;generated by the physics-informed machine learning models (physics-informed neural networks and Fourier neural operators).&lt;/p&gt;</subfield>
  </datafield>
  <controlfield tag="001">2720</controlfield>
  <datafield tag="909" ind1="C" ind2="O">
    <subfield code="o">oai:rodare.hzdr.de:2720</subfield>
    <subfield code="p">openaire_data</subfield>
    <subfield code="p">user-casus</subfield>
    <subfield code="p">user-matter</subfield>
    <subfield code="p">user-rodare</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">dataset</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Shah, Karan</subfield>
    <subfield code="u">Center for Advanced Systems Understanding, 02826 Görlitz, Germany/Helmholtz-Zentrum Dresden-Rossendorf, Bautzner Landstraße 400, 01328 Dresden</subfield>
    <subfield code="0">(orcid)0000-0002-5480-2880</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Cangi, Attila</subfield>
    <subfield code="u">Center for Advanced Systems Understanding, 02826 Görlitz, Germany/Helmholtz-Zentrum Dresden-Rossendorf, Bautzner Landstraße 400, 01328 Dresden</subfield>
    <subfield code="0">(orcid)0000-0001-9162-262X</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Pribram-Jones, Aurora</subfield>
    <subfield code="u">Department of Chemistry and Biochemistry, University of California Merced, 5200 North Lake Rd., Merced, California 95343, USA</subfield>
    <subfield code="0">(orcid)0000-0003-0244-1814</subfield>
  </datafield>
  <datafield tag="542" ind1=" " ind2=" ">
    <subfield code="l">open</subfield>
  </datafield>
  <datafield tag="245" ind1=" " ind2=" ">
    <subfield code="a">Inverting the Kohn-Sham equations with physics-informed machine learning</subfield>
  </datafield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="s">155142588</subfield>
    <subfield code="u">https://rodare.hzdr.de/record/2720/files/piml_ks_inversion.zip</subfield>
    <subfield code="z">md5:ec731fb92bb05c17a45b9d6bf2b1f530</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>
  <controlfield tag="005">20240201153506.0</controlfield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">density functional theory</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">machine learning</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="a">10.48550/arXiv.2312.15301</subfield>
    <subfield code="i">isSupplementTo</subfield>
    <subfield code="n">doi</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="a">https://www.hzdr.de/publications/Publ-38725</subfield>
    <subfield code="i">isIdenticalTo</subfield>
    <subfield code="n">url</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="a">10.14278/rodare.2719</subfield>
    <subfield code="i">isVersionOf</subfield>
    <subfield code="n">doi</subfield>
  </datafield>
  <datafield tag="100" ind1=" " ind2=" ">
    <subfield code="a">Martinetto, Vincent</subfield>
    <subfield code="u">Department of Chemistry and Biochemistry, University of California Merced, 5200 North Lake Rd., Merced, California 95343, USA</subfield>
    <subfield code="0">(orcid)0000-0001-6026-7397</subfield>
  </datafield>
  <datafield tag="650" ind1="1" ind2="7">
    <subfield code="a">cc-by</subfield>
    <subfield code="2">opendefinition.org</subfield>
  </datafield>
</record>