Dataset Open Access
Fiedler, Lenz; Moldabekov, Zhandos; Shao, Xuecheng; Jiang, Kaili; Dornheim, Tobias; Pavanello, Michele; Cangi, Attila
<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Fiedler, Lenz</dc:creator> <dc:creator>Moldabekov, Zhandos</dc:creator> <dc:creator>Shao, Xuecheng</dc:creator> <dc:creator>Jiang, Kaili</dc:creator> <dc:creator>Dornheim, Tobias</dc:creator> <dc:creator>Pavanello, Michele</dc:creator> <dc:creator>Cangi, Attila</dc:creator> <dc:date>2022-05-30</dc:date> <dc:description># Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory" This dataset contains data and calculation scripts for the publication "Boosting first-principles molecular dynamics with orbital-free density functional theory". Its goal is to enable interested parties to reproduce the experiments we have carried out. ## Prerequesites The following software versions are needed for the python scripts: - `python`: 3.8.x - `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). ## Contents - `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. - `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 Nosé mass, while for hydrogen data for different temperatures is given. </dc:description> <dc:identifier>https://rodare.hzdr.de/record/1649</dc:identifier> <dc:identifier>10.14278/rodare.1649</dc:identifier> <dc:identifier>oai:rodare.hzdr.de:1649</dc:identifier> <dc:relation>url:https://www.hzdr.de/publications/Publ-34767</dc:relation> <dc:relation>url:https://www.hzdr.de/publications/Publ-34778</dc:relation> <dc:relation>doi:10.14278/rodare.1648</dc:relation> <dc:relation>url:https://rodare.hzdr.de/communities/hzdr</dc:relation> <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation> <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:title>Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"</dc:title> <dc:type>info:eu-repo/semantics/other</dc:type> <dc:type>dataset</dc:type> </oai_dc:dc>
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