Dataset Open Access
Fiedler, Lenz; Moldabekov, Zhandos; Shao, Xuecheng; Jiang, Kaili; Dornheim, Tobias; Pavanello, Michele; Cangi, Attila
<?xml version='1.0' encoding='UTF-8'?> <record xmlns="http://www.loc.gov/MARC21/slim"> <leader>00000nmm##2200000uu#4500</leader> <datafield tag="773" ind1=" " ind2=" "> <subfield code="a">10.1103/PhysRevResearch.4.043033</subfield> <subfield code="i">isReferencedBy</subfield> <subfield code="n">doi</subfield> </datafield> <datafield tag="773" ind1=" " ind2=" "> <subfield code="a">https://www.hzdr.de/publications/Publ-34767</subfield> <subfield code="i">isIdenticalTo</subfield> <subfield code="n">url</subfield> </datafield> <datafield tag="773" ind1=" " ind2=" "> <subfield code="a">https://www.hzdr.de/publications/Publ-34778</subfield> <subfield code="i">isReferencedBy</subfield> <subfield code="n">url</subfield> </datafield> <datafield tag="773" ind1=" " ind2=" "> <subfield code="a">10.14278/rodare.1648</subfield> <subfield code="i">isVersionOf</subfield> <subfield code="n">doi</subfield> </datafield> <datafield tag="542" ind1=" " ind2=" "> <subfield code="l">open</subfield> </datafield> <datafield tag="024" ind1=" " ind2=" "> <subfield code="a">10.14278/rodare.1856</subfield> <subfield code="2">doi</subfield> </datafield> <datafield tag="245" ind1=" " ind2=" "> <subfield code="a">Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"</subfield> </datafield> <datafield tag="100" ind1=" " ind2=" "> <subfield code="a">Fiedler, Lenz</subfield> <subfield code="u">HZDR / CASUS</subfield> <subfield code="0">(orcid)0000-0002-8311-0613</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> <datafield tag="980" ind1=" " ind2=" "> <subfield code="a">user-hzdr</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="856" ind1="4" ind2=" "> <subfield code="s">2776063107</subfield> <subfield code="u">https://rodare.hzdr.de/record/1856/files/boosting_dftmd_data.zip</subfield> <subfield code="z">md5:cf11a1c679e23415dbdfdc70788b266d</subfield> </datafield> <datafield tag="980" ind1=" " ind2=" "> <subfield code="a">dataset</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="a">Moldabekov, Zhandos</subfield> <subfield code="u">HZDR / CASUS</subfield> <subfield code="0">(orcid)0000-0002-9725-9208</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="a">Shao, Xuecheng</subfield> <subfield code="u">Rutgers University</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="a">Jiang, Kaili</subfield> <subfield code="u">Rutgers University</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="a">Dornheim, Tobias</subfield> <subfield code="u">HZDR / CASUS</subfield> <subfield code="0">(orcid)0000-0001-7293-6615</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="a">Pavanello, Michele</subfield> <subfield code="u">Rutgers University</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="a">Cangi, Attila</subfield> <subfield code="u">HZDR / CASUS</subfield> <subfield code="0">(orcid)0000-0001-9162-262X</subfield> </datafield> <datafield tag="650" ind1="1" ind2="7"> <subfield code="a">cc-by</subfield> <subfield code="2">opendefinition.org</subfield> </datafield> <controlfield tag="001">1856</controlfield> <datafield tag="520" ind1=" " ind2=" "> <subfield code="a"><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></subfield> </datafield> <datafield tag="260" ind1=" " ind2=" "> <subfield code="c">2022-05-30</subfield> </datafield> <datafield tag="909" ind1="C" ind2="O"> <subfield code="o">oai:rodare.hzdr.de:1856</subfield> <subfield code="p">openaire_data</subfield> <subfield code="p">user-hzdr</subfield> <subfield code="p">user-matter</subfield> <subfield code="p">user-rodare</subfield> </datafield> <controlfield tag="005">20230127125722.0</controlfield> </record>
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