December 2, 2025 Dataset Open Access

Tahmasbi, Hossein; Beerbaum, Michael; Brzoza, Bartosz; Cangi, Attila; Kühne, Thomas Dae-Song

DataCite XML Export

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  <identifier identifierType="DOI">10.14278/rodare.4170</identifier>
  <creators>
    <creator>
      <creatorName>Tahmasbi, Hossein</creatorName>
      <givenName>Hossein</givenName>
      <familyName>Tahmasbi</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-3072-8217</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Beerbaum, Michael</creatorName>
      <givenName>Michael</givenName>
      <familyName>Beerbaum</familyName>
    </creator>
    <creator>
      <creatorName>Brzoza, Bartosz</creatorName>
      <givenName>Bartosz</givenName>
      <familyName>Brzoza</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0009-0007-3618-0428</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Cangi, Attila</creatorName>
      <givenName>Attila</givenName>
      <familyName>Cangi</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-9162-262X</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Kühne, Thomas Dae-Song</creatorName>
      <givenName>Thomas Dae-Song</givenName>
      <familyName>Kühne</familyName>
    </creator>
  </creators>
  <titles>
    <title>Data publication: Data publication: Scalable Machine Learning Model for Energy Decomposition Analysis in Aqueous Systems</title>
  </titles>
  <publisher>Rodare</publisher>
  <publicationYear>2025</publicationYear>
  <dates>
    <date dateType="Issued">2025-12-02</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://rodare.hzdr.de/record/4170</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsIdenticalTo">https://www.hzdr.de/publications/Publ-42346</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsReferencedBy">https://www.hzdr.de/publications/Publ-41905</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.14278/rodare.4169</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/rodare</relatedIdentifier>
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  <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;You can find the Python scripts we developed&amp;nbsp;to train a neural network model to predict the electron delocalization energies of water molecules here. The training datasets are not included but can be provided upon reasonable request.&lt;/p&gt;</description>
  </descriptions>
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