Randomly-displaced methane configurations

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{
  "metadata": {
    "is_last": false, 
    "version": 1, 
    "title": "Randomly-displaced methane configurations", 
    "keywords": [
      "dataset", 
      "DFT", 
      "Methane", 
      "atomistic machine learning", 
      "SNSF", 
      "MARVEL"
    ], 
    "description": "Most of the datasets to benchmark machine-learning models contain minimum-energy structures, or small fluctuations around stable geometries, and focus on the diversity of chemical compositions, or the presence of different phases. This dataset provides a large number (7732489) configurations for a simple CH4 composition, that are generated in an almost completely unbiased fashion. Hydrogen atoms are randomly distributed in a 3A sphere centered around the carbon atom, and the only structures that are discarded are those with atoms that are closer than 0.5A, or such that the reference DFT calculation does not converge.\nThis dataset is ideal to benchmark structural representations and regression algorithms, verifying whether they allow reaching arbitrary accuracy in the data rich regime.", 
    "license": "Creative Commons Attribution Non Commercial 4.0 International", 
    "references": [
      {
        "url": "https://arxiv.org/abs/2001.11696", 
        "citation": "S. N. Pozdnyakov, M. J. Willatt, A. P. Bart\u00f3k, C. Ortner, G. Cs\u00e1nyi, M. Ceriotti, arXiv:2001.11696 (2020)", 
        "type": "Preprint"
      }, 
      {
        "url": "https://arxiv.org/abs/2007.03407", 
        "citation": "J. Nigam, S. Pozdnyakov, M. Ceriotti, arXiv:2007.03407 (2020)", 
        "type": "Preprint"
      }
    ], 
    "doi": "10.24435/materialscloud:s6-nq", 
    "conceptrecid": "506", 
    "publication_date": "Sep 04, 2020, 19:39:39", 
    "edited_by": 100, 
    "_oai": {
      "id": "oai:materialscloud.org:507"
    }, 
    "contributors": [
      {
        "affiliations": [
          "Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "email": "sergey.pozdnyakov@epfl.ch", 
        "familyname": "Pozdnyakov", 
        "givennames": "Sergey"
      }, 
      {
        "affiliations": [
          "Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "email": "m.willatt@fkf.mpg.de", 
        "familyname": "Willat", 
        "givennames": "Michael"
      }, 
      {
        "affiliations": [
          "Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "email": "michele.ceriotti@epfl.ch", 
        "familyname": "Ceriotti", 
        "givennames": "Michele"
      }
    ], 
    "owner": 190, 
    "license_addendum": null, 
    "mcid": "2020.105", 
    "_files": [
      {
        "size": 638632569, 
        "checksum": "md5:d179c5c827cdd67e6c78547d7b3414fc", 
        "description": "7732489 random methane molecules along with their dft energies in the extended xyz format", 
        "key": "methane.extxyz.gz"
      }, 
      {
        "size": 1162, 
        "checksum": "md5:e99c6a9d806142defc6b508485391d9c", 
        "description": "readme", 
        "key": "Readme.txt"
      }
    ], 
    "id": "507", 
    "status": "published"
  }, 
  "revision": 6, 
  "updated": "2020-09-18T14:05:21.086450+00:00", 
  "created": "2020-08-23T13:06:57.045578+00:00", 
  "id": "507"
}