Dataset Open Access
Fiedler, Lenz; Moldabekov, Zhandos; Shao, Xuecheng; Jiang, Kaili; Dornheim, Tobias; Pavanello, Michele; Cangi, Attila
{ "creator": [ { "@type": "Person", "name": "Fiedler, Lenz", "affiliation": "HZDR / CASUS", "@id": "https://orcid.org/0000-0002-8311-0613" }, { "@type": "Person", "name": "Moldabekov, Zhandos", "affiliation": "HZDR / CASUS", "@id": "https://orcid.org/0000-0002-9725-9208" }, { "@type": "Person", "name": "Shao, Xuecheng", "affiliation": "Rutgers University" }, { "@type": "Person", "name": "Jiang, Kaili", "affiliation": "Rutgers University" }, { "@type": "Person", "name": "Dornheim, Tobias", "affiliation": "HZDR / CASUS", "@id": "https://orcid.org/0000-0001-7293-6615" }, { "@type": "Person", "name": "Pavanello, Michele", "affiliation": "Rutgers University" }, { "@type": "Person", "name": "Cangi, Attila", "affiliation": "HZDR / CASUS", "@id": "https://orcid.org/0000-0001-9162-262X" } ], "@id": "https://doi.org/10.14278/rodare.1856", "version": "1.0.1", "name": "Data and Scripts for \"Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory\"", "distribution": [ { "fileFormat": "zip", "contentUrl": "https://rodare.hzdr.de/api/files/920b8ce0-7307-4de0-85f0-f450d030039c/boosting_dftmd_data.zip", "@type": "DataDownload" } ], "@type": "Dataset", "license": "https://creativecommons.org/licenses/by/4.0/legalcode", "description": "<pre><em># </em>Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"\n\nThis dataset contains data and calculation scripts for the publication "Boosting first-principles molecular dynamics with orbital-free density functional theory".\nIts goal is to enable interested parties to reproduce the experiments we have carried out. \n\n<em>## </em>Prerequesites\n\nThe following software versions are needed for the python scripts:\n\n<em>- </em>`python`: 3.8.x\n<em>- </em>`mala`: 1.1.0 (with `dftpy` installed)\n\nFurther, make sure you have a working `Quantum ESPRESSO` and `VASP` installation and have downloaded additional \ndata such as local pseudopotentials and ML models (for references, see publication).\n\n<em>## </em>Contents\n\n<em>- </em>`scripts/`: Example scripts for the three principal python tasks associated with out work: ML inference, trajectory\nanalysis and OF-DFT-MD runs (via DFTPy). The scripts are general blueprints for these experiments and can be adjusted\nto perform all of the calculations given in the publication.\n<em>- </em>`data/`: Contains raw calculation data for the three investigated systems (hydrogen, beryllium and aluminium).\nSince the main goal of this work is to compare OF-DFT-MD initialized and ideal crystal structure initialized \ntrajectories and inferences, each of the three system-folders contains a `MD_ideal_crystal_structure` and \n`MD_ofdft_init` folder, with ideal crystal structure and OF-DFT-MD initialized data, respectively. Therein, contents\nmay differ; e.g. aluminium contains DFT calculation data, for beryllium data is divided by system size and Nosé mass,\nwhile for hydrogen data for different temperatures is given. \n</pre>", "datePublished": "2022-05-30", "identifier": "https://doi.org/10.14278/rodare.1856", "@context": "https://schema.org/", "sameAs": [ "https://www.hzdr.de/publications/Publ-34767" ], "url": "https://rodare.hzdr.de/record/1856" }
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