Chemical Shifts in Molecular Solids by Machine Learning Datasets

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{
  "revision": 2, 
  "updated": "2019-05-27T00:00:00+00:00", 
  "created": "2020-05-12T13:52:49.481475+00:00", 
  "id": "137", 
  "metadata": {
    "id": "137", 
    "title": "Chemical Shifts in Molecular Solids by Machine Learning Datasets", 
    "version": 1, 
    "license": "Creative Commons Attribution 4.0 International", 
    "contributors": [
      {
        "email": "federico.paruzzo@epfl.ch", 
        "affiliations": [
          "Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
        ], 
        "givennames": "Federico", 
        "familyname": "Paruzzo"
      }, 
      {
        "email": "albert.hofstetter@epfl.ch", 
        "affiliations": [
          "Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
        ], 
        "givennames": "Albert", 
        "familyname": "Hofstetter"
      }, 
      {
        "email": "felix.musil@epfl.ch", 
        "affiliations": [
          "Institut des Sciences et G\u00e9nie Mat\u00e9riaux, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
        ], 
        "givennames": "F\u00e9lix", 
        "familyname": "Musil"
      }, 
      {
        "email": "michele.ceriotti@epfl.ch", 
        "affiliations": [
          "Institut des Sciences et G\u00e9nie Mat\u00e9riaux, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
        ], 
        "givennames": "Michele", 
        "familyname": "Ceriotti"
      }, 
      {
        "email": "lyndon.emsley@epfl.ch", 
        "affiliations": [
          "Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
        ], 
        "givennames": "Lyndon", 
        "familyname": "Emsley"
      }, 
      {
        "email": "sandip.de@basf.com", 
        "affiliations": [
          "Institut des Sciences et G\u00e9nie Mat\u00e9riaux, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
        ], 
        "givennames": "Sandip", 
        "familyname": "De"
      }
    ], 
    "keywords": [
      "MARVEL", 
      "NMR", 
      "Quantum Espresso", 
      "GIPAW", 
      "Energy Calculations", 
      " Organic Solids", 
      "Chemical Shifts"
    ], 
    "is_last": false, 
    "publication_date": "May 27, 2019, 00:00:00", 
    "mcid": "2019.0023/v1", 
    "references": [
      {
        "doi": "10.1038/s41467-018-06972-x", 
        "comment": "Paper in which the method is described", 
        "type": "Journal reference", 
        "url": "https://doi.org/10.1038/s41467-018-06972-x", 
        "citation": "F.M. Paruzzo, A. Hofstetter, F. Musil, S. De, M. Ceriotti, L. Emsley, Nature communications 9(1), 4501 (2018) "
      }
    ], 
    "edited_by": 98, 
    "_files": [
      {
        "key": "ShiftMLv1_datasets.zip", 
        "checksum": "md5:fffe034cbefd2286e4a121fbf8a10894", 
        "size": 111790595, 
        "description": "Outputs of energy and NMR chemical shifts calculation of 2500 Quantum Espresso relaxed crystal structures of organic solids containing "
      }, 
      {
        "key": "README", 
        "checksum": "md5:8e561f98cbb6bcfb022c94baa7686740", 
        "size": 1771, 
        "description": "README file"
      }
    ], 
    "_oai": {
      "id": "oai:materialscloud.org:137"
    }, 
    "description": "We present a database of energy and NMR chemical shifts DFT calculations of 2500 crystal organic solids. The structures contain only H/C/N/O atoms and were subject to all-atoms geometry optimisation. Calculations were carried out using Quantum Espresso and GIPAW.", 
    "doi": "10.24435/materialscloud:2019.0023/v1", 
    "status": "published", 
    "owner": 42, 
    "conceptrecid": "136", 
    "license_addendum": ""
  }
}