May 30, 2022 Dataset Open Access

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

JSON Export

{
  "created": "2022-09-29T11:51:37.049062+00:00", 
  "doi": "10.14278/rodare.1856", 
  "revision": 7, 
  "files": [
    {
      "size": 2776063107, 
      "bucket": "920b8ce0-7307-4de0-85f0-f450d030039c", 
      "key": "boosting_dftmd_data.zip", 
      "type": "zip", 
      "links": {
        "self": "https://rodare.hzdr.de/api/files/920b8ce0-7307-4de0-85f0-f450d030039c/boosting_dftmd_data.zip"
      }, 
      "checksum": "md5:cf11a1c679e23415dbdfdc70788b266d"
    }
  ], 
  "stats": {
    "volume": 935533267059.0, 
    "unique_downloads": 79.0, 
    "version_unique_downloads": 90.0, 
    "unique_views": 718.0, 
    "downloads": 337.0, 
    "version_unique_views": 1173.0, 
    "version_views": 2291.0, 
    "version_downloads": 482.0, 
    "version_volume": 1338681054129.0, 
    "views": 1205.0
  }, 
  "metadata": {
    "doc_id": "1", 
    "access_right_category": "success", 
    "communities": [
      {
        "id": "hzdr"
      }, 
      {
        "id": "matter"
      }, 
      {
        "id": "rodare"
      }
    ], 
    "license": {
      "id": "CC-BY-4.0"
    }, 
    "title": "Data and Scripts for \"Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory\"", 
    "creators": [
      {
        "affiliation": "HZDR / CASUS", 
        "orcid": "0000-0002-8311-0613", 
        "name": "Fiedler, Lenz"
      }, 
      {
        "affiliation": "HZDR / CASUS", 
        "orcid": "0000-0002-9725-9208", 
        "name": "Moldabekov, Zhandos"
      }, 
      {
        "affiliation": "Rutgers University", 
        "name": "Shao, Xuecheng"
      }, 
      {
        "affiliation": "Rutgers University", 
        "name": "Jiang, Kaili"
      }, 
      {
        "affiliation": "HZDR / CASUS", 
        "orcid": "0000-0001-7293-6615", 
        "name": "Dornheim, Tobias"
      }, 
      {
        "affiliation": "Rutgers University", 
        "name": "Pavanello, Michele"
      }, 
      {
        "affiliation": "HZDR / CASUS", 
        "orcid": "0000-0001-9162-262X", 
        "name": "Cangi, Attila"
      }
    ], 
    "version": "1.0.1", 
    "publication_date": "2022-05-30", 
    "pub_id": "34767", 
    "keywords": [], 
    "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>", 
    "access_right": "open", 
    "doi": "10.14278/rodare.1856", 
    "related_identifiers": [
      {
        "relation": "isReferencedBy", 
        "scheme": "doi", 
        "identifier": "10.1103/PhysRevResearch.4.043033"
      }, 
      {
        "relation": "isIdenticalTo", 
        "scheme": "url", 
        "identifier": "https://www.hzdr.de/publications/Publ-34767"
      }, 
      {
        "relation": "isReferencedBy", 
        "scheme": "url", 
        "identifier": "https://www.hzdr.de/publications/Publ-34778"
      }, 
      {
        "relation": "isReferencedBy", 
        "scheme": "url", 
        "identifier": "https://www.hzdr.de/publications/Publ-39797"
      }, 
      {
        "relation": "isVersionOf", 
        "scheme": "doi", 
        "identifier": "10.14278/rodare.1648"
      }
    ], 
    "resource_type": {
      "type": "dataset", 
      "title": "Dataset"
    }, 
    "relations": {
      "version": [
        {
          "count": 2, 
          "is_last": true, 
          "last_child": {
            "pid_value": "1856", 
            "pid_type": "recid"
          }, 
          "index": 1, 
          "parent": {
            "pid_value": "1648", 
            "pid_type": "recid"
          }
        }
      ]
    }
  }, 
  "links": {
    "badge": "https://rodare.hzdr.de/badge/doi/10.14278/rodare.1856.svg", 
    "doi": "https://doi.org/10.14278/rodare.1856", 
    "conceptbadge": "https://rodare.hzdr.de/badge/doi/10.14278/rodare.1648.svg", 
    "conceptdoi": "https://doi.org/10.14278/rodare.1648", 
    "bucket": "https://rodare.hzdr.de/api/files/920b8ce0-7307-4de0-85f0-f450d030039c", 
    "html": "https://rodare.hzdr.de/record/1856", 
    "latest": "https://rodare.hzdr.de/api/records/1856", 
    "latest_html": "https://rodare.hzdr.de/record/1856"
  }, 
  "updated": "2024-10-24T14:59:28.217147+00:00", 
  "owners": [
    354
  ], 
  "conceptdoi": "10.14278/rodare.1648", 
  "id": 1856, 
  "conceptrecid": "1648"
}