Dataset Open Access
Fiedler, Lenz; Moldabekov, Zhandos; Shao, Xuecheng; Jiang, Kaili; Dornheim, Tobias; Pavanello, Michele; Cangi, Attila
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<foaf:familyName>Moldabekov</foaf:familyName> <org:memberOf> <foaf:Organization> <foaf:name>HZDR / CASUS</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Shao, Xuecheng</foaf:name> <foaf:givenName>Xuecheng</foaf:givenName> <foaf:familyName>Shao</foaf:familyName> <org:memberOf> <foaf:Organization> <foaf:name>Rutgers University</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Jiang, Kaili</foaf:name> <foaf:givenName>Kaili</foaf:givenName> <foaf:familyName>Jiang</foaf:familyName> <org:memberOf> <foaf:Organization> <foaf:name>Rutgers University</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description rdf:about="http://orcid.org/0000-0001-7293-6615"> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Dornheim, Tobias</foaf:name> <foaf:givenName>Tobias</foaf:givenName> <foaf:familyName>Dornheim</foaf:familyName> <org:memberOf> <foaf:Organization> <foaf:name>HZDR / CASUS</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Pavanello, Michele</foaf:name> <foaf:givenName>Michele</foaf:givenName> <foaf:familyName>Pavanello</foaf:familyName> <org:memberOf> <foaf:Organization> <foaf:name>Rutgers University</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description rdf:about="http://orcid.org/0000-0001-9162-262X"> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Cangi, Attila</foaf:name> <foaf:givenName>Attila</foaf:givenName> <foaf:familyName>Cangi</foaf:familyName> <org:memberOf> <foaf:Organization> <foaf:name>HZDR / CASUS</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:title>Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"</dct:title> <dct:publisher> <foaf:Agent> <foaf:name>Rodare</foaf:name> </foaf:Agent> </dct:publisher> <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#gYear">2022</dct:issued> <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#date">2022-05-30</dct:issued> <owl:sameAs rdf:resource="https://rodare.hzdr.de/record/1856"/> <adms:identifier> <adms:Identifier> <skos:notation rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://rodare.hzdr.de/record/1856</skos:notation> </adms:Identifier> </adms:identifier> <dct:isReferencedBy rdf:resource="https://doi.org/10.1103/PhysRevResearch.4.043033"/> <owl:sameAs rdf:resource="https://www.hzdr.de/publications/Publ-34767"/> <dct:isReferencedBy rdf:resource="https://www.hzdr.de/publications/Publ-34778"/> <dct:isVersionOf rdf:resource="https://doi.org/10.14278/rodare.1648"/> <dct:isPartOf rdf:resource="https://rodare.hzdr.de/communities/hzdr"/> <dct:isPartOf rdf:resource="https://rodare.hzdr.de/communities/matter"/> <dct:isPartOf rdf:resource="https://rodare.hzdr.de/communities/rodare"/> <owl:versionInfo>1.0.1</owl:versionInfo> <dct:description><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></dct:description> <dct:accessRights rdf:resource="http://publications.europa.eu/resource/authority/access-right/PUBLIC"/> <dct:accessRights> <dct:RightsStatement rdf:about="info:eu-repo/semantics/openAccess"> <rdfs:label>Open Access</rdfs:label> </dct:RightsStatement> </dct:accessRights> <dcat:distribution> <dcat:Distribution> <dct:rights> <dct:RightsStatement rdf:about="https://creativecommons.org/licenses/by/4.0/legalcode"> <rdfs:label>Creative Commons Attribution 4.0 International</rdfs:label> </dct:RightsStatement> </dct:rights> <dcat:accessURL rdf:resource="https://doi.org/10.14278/rodare.1856"/> </dcat:Distribution> </dcat:distribution> </rdf:Description> </rdf:RDF>
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