Dataset Open Access

Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"

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


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    "title": "Data and Scripts for \"Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory\"", 
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        "orcid": "0000-0002-8311-0613", 
        "affiliation": "HZDR / CASUS", 
        "name": "Fiedler, Lenz"
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        "orcid": "0000-0002-9725-9208", 
        "affiliation": "HZDR / CASUS", 
        "name": "Moldabekov, Zhandos"
      }, 
      {
        "affiliation": "Rutgers University", 
        "name": "Shao, Xuecheng"
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      {
        "affiliation": "Rutgers University", 
        "name": "Jiang, Kaili"
      }, 
      {
        "orcid": "0000-0001-7293-6615", 
        "affiliation": "HZDR / CASUS", 
        "name": "Dornheim, Tobias"
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      {
        "affiliation": "Rutgers University", 
        "name": "Pavanello, Michele"
      }, 
      {
        "orcid": "0000-0001-9162-262X", 
        "affiliation": "HZDR / CASUS", 
        "name": "Cangi, Attila"
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    "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>", 
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