May 30, 2022 Dataset Open Access

Fiedler, Lenz; Moldabekov, Zhandos; Shao, Xuecheng; Jiang, Kaili; Dornheim, Tobias; Pavanello, Michele; Cangi, Attila

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{
  "@context": "https://schema.org/", 
  "identifier": "https://doi.org/10.14278/rodare.1856", 
  "@id": "https://doi.org/10.14278/rodare.1856", 
  "name": "Data and Scripts for \"Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory\"", 
  "datePublished": "2022-05-30", 
  "url": "https://rodare.hzdr.de/record/1856", 
  "distribution": [
    {
      "fileFormat": "zip", 
      "@type": "DataDownload", 
      "contentUrl": "https://rodare.hzdr.de/api/files/920b8ce0-7307-4de0-85f0-f450d030039c/boosting_dftmd_data.zip"
    }
  ], 
  "@type": "Dataset", 
  "sameAs": [
    "https://www.hzdr.de/publications/Publ-34767"
  ], 
  "description": "<pre><em># </em>Data and Scripts for &quot;Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory&quot;\n\nThis dataset contains data and calculation scripts for the publication &quot;Boosting first-principles molecular dynamics with orbital-free density functional theory&quot;.\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 Nos&eacute; mass,\nwhile for hydrogen data for different temperatures is given. \n</pre>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "keywords": [], 
  "version": "1.0.1", 
  "creator": [
    {
      "affiliation": "HZDR / CASUS", 
      "name": "Fiedler, Lenz", 
      "@type": "Person", 
      "@id": "https://orcid.org/0000-0002-8311-0613"
    }, 
    {
      "affiliation": "HZDR / CASUS", 
      "name": "Moldabekov, Zhandos", 
      "@type": "Person", 
      "@id": "https://orcid.org/0000-0002-9725-9208"
    }, 
    {
      "affiliation": "Rutgers University", 
      "name": "Shao, Xuecheng", 
      "@type": "Person"
    }, 
    {
      "affiliation": "Rutgers University", 
      "name": "Jiang, Kaili", 
      "@type": "Person"
    }, 
    {
      "affiliation": "HZDR / CASUS", 
      "name": "Dornheim, Tobias", 
      "@type": "Person", 
      "@id": "https://orcid.org/0000-0001-7293-6615"
    }, 
    {
      "affiliation": "Rutgers University", 
      "name": "Pavanello, Michele", 
      "@type": "Person"
    }, 
    {
      "affiliation": "HZDR / CASUS", 
      "name": "Cangi, Attila", 
      "@type": "Person", 
      "@id": "https://orcid.org/0000-0001-9162-262X"
    }
  ]
}