Dataset Open Access
Fiedler, Lenz; Moldabekov, Zhandos; Shao, Xuecheng; Jiang, Kaili; Dornheim, Tobias; Pavanello, Michele; Cangi, Attila
<?xml version='1.0' encoding='utf-8'?> <resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-4" xsi:schemaLocation="http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.1/metadata.xsd"> <identifier identifierType="DOI">10.14278/rodare.1649</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/1649</alternateIdentifier> </alternateIdentifiers> <relatedIdentifiers> <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>1.0.0</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"><pre><em># </em>Data and Scripts for &quot;Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory&quot; This dataset contains data and calculation scripts for the publication &quot;Boosting first-principles molecular dynamics with orbital-free density functional theory&quot;. Its goal is to enable interested parties to reproduce the experiments we have carried out. <em>## </em>Prerequesites The following software versions are needed for the python scripts: <em>- </em>`python`: 3.8.x <em>- </em>`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). <em>## </em>Contents <em>- </em>`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. <em>- </em>`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&eacute; mass, while for hydrogen data for different temperatures is given. </pre></description> </descriptions> </resource>
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