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Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"

Fiedler, Lenz; Moldabekov, Zhandos; Shao, Xuecheng; Jiang, Kaili; Dornheim, Tobias; Pavanello, Michele; Cangi, Attila


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  <identifier identifierType="DOI">10.14278/rodare.1856</identifier>
  <creators>
    <creator>
      <creatorName>Fiedler, Lenz</creatorName>
      <givenName>Lenz</givenName>
      <familyName>Fiedler</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-8311-0613</nameIdentifier>
      <affiliation>HZDR / CASUS</affiliation>
    </creator>
    <creator>
      <creatorName>Moldabekov, Zhandos</creatorName>
      <givenName>Zhandos</givenName>
      <familyName>Moldabekov</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-9725-9208</nameIdentifier>
      <affiliation>HZDR / CASUS</affiliation>
    </creator>
    <creator>
      <creatorName>Shao, Xuecheng</creatorName>
      <givenName>Xuecheng</givenName>
      <familyName>Shao</familyName>
      <affiliation>Rutgers University</affiliation>
    </creator>
    <creator>
      <creatorName>Jiang, Kaili</creatorName>
      <givenName>Kaili</givenName>
      <familyName>Jiang</familyName>
      <affiliation>Rutgers University</affiliation>
    </creator>
    <creator>
      <creatorName>Dornheim, Tobias</creatorName>
      <givenName>Tobias</givenName>
      <familyName>Dornheim</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-7293-6615</nameIdentifier>
      <affiliation>HZDR / CASUS</affiliation>
    </creator>
    <creator>
      <creatorName>Pavanello, Michele</creatorName>
      <givenName>Michele</givenName>
      <familyName>Pavanello</familyName>
      <affiliation>Rutgers University</affiliation>
    </creator>
    <creator>
      <creatorName>Cangi, Attila</creatorName>
      <givenName>Attila</givenName>
      <familyName>Cangi</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-9162-262X</nameIdentifier>
      <affiliation>HZDR / CASUS</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"</title>
  </titles>
  <publisher>Rodare</publisher>
  <publicationYear>2022</publicationYear>
  <dates>
    <date dateType="Issued">2022-05-30</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://rodare.hzdr.de/record/1856</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsReferencedBy">10.1103/PhysRevResearch.4.043033</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsIdenticalTo">https://www.hzdr.de/publications/Publ-34767</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsReferencedBy">https://www.hzdr.de/publications/Publ-34778</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.14278/rodare.1648</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/hzdr</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/matter</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/rodare</relatedIdentifier>
  </relatedIdentifiers>
  <version>1.0.1</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;pre&gt;&lt;em&gt;# &lt;/em&gt;Data and Scripts for &amp;quot;Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory&amp;quot;

This dataset contains data and calculation scripts for the publication &amp;quot;Boosting first-principles molecular dynamics with orbital-free density functional theory&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`: 1.1.0 (with `dftpy` installed)

Further, make sure you have a working `Quantum ESPRESSO` and `VASP` installation and have downloaded additional 
data such as local pseudopotentials and ML models (for references, see publication).

&lt;em&gt;## &lt;/em&gt;Contents

&lt;em&gt;- &lt;/em&gt;`scripts/`: Example scripts for the three principal python tasks associated with out work: ML inference, trajectory
analysis and OF-DFT-MD runs (via DFTPy). The scripts are general blueprints for these experiments and can be adjusted
to perform all of the calculations given in the publication.
&lt;em&gt;- &lt;/em&gt;`data/`: Contains raw calculation data for the three investigated systems (hydrogen, beryllium and aluminium).
Since the main goal of this work is to compare OF-DFT-MD initialized and ideal crystal structure initialized 
trajectories and inferences, each of the three system-folders contains a `MD_ideal_crystal_structure` and 
`MD_ofdft_init` folder, with ideal crystal structure and OF-DFT-MD initialized data, respectively. Therein, contents
may differ; e.g. aluminium contains DFT calculation data, for beryllium data is divided by system size and Nos&amp;eacute; mass,
while for hydrogen data for different temperatures is given. 
&lt;/pre&gt;</description>
  </descriptions>
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