Chemical Shifts in Molecular Solids by Machine Learning Datasets

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{
  "updated": "2019-10-22T00:00:00+00:00", 
  "created": "2020-05-12T13:52:49.945912+00:00", 
  "id": "138", 
  "metadata": {
    "owner": 42, 
    "mcid": "2019.0023/v2", 
    "_files": [
      {
        "checksum": "md5:7bc3d935155e582e8393c67227f486fd", 
        "description": "Outputs of energy and NMR chemical shifts calculation of 4150 Quantum Espresso relaxed crystal structures of organic solids containing ", 
        "key": "ShiftMLv1.1_datasets.zip", 
        "size": 82251047
      }, 
      {
        "checksum": "md5:64e1f3155233eed41be053860c2e7ef5", 
        "description": "README file", 
        "key": "README", 
        "size": 3973
      }
    ], 
    "contributors": [
      {
        "givennames": "Michele", 
        "affiliations": [
          "Institut des Sciences et G\u00e9nie Mat\u00e9riaux, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
        ], 
        "familyname": "Ceriotti", 
        "email": "michele.ceriotti@epfl.ch"
      }, 
      {
        "givennames": "Lyndon", 
        "affiliations": [
          "Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
        ], 
        "familyname": "Emsley", 
        "email": "lyndon.emsley@epfl.ch"
      }, 
      {
        "givennames": "Federico", 
        "affiliations": [
          "Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
        ], 
        "familyname": "Paruzzo"
      }, 
      {
        "givennames": "Albert", 
        "affiliations": [
          "Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
        ], 
        "familyname": "Hofstetter"
      }, 
      {
        "givennames": "F\u00e9lix", 
        "affiliations": [
          "Institut des Sciences et G\u00e9nie Mat\u00e9riaux, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
        ], 
        "familyname": "Musil"
      }, 
      {
        "givennames": "Sandip", 
        "affiliations": [
          "Institut des Sciences et G\u00e9nie Mat\u00e9riaux, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
        ], 
        "familyname": "De"
      }, 
      {
        "givennames": "Edgar A.", 
        "affiliations": [
          "Institut des Sciences et G\u00e9nie Mat\u00e9riaux, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
        ], 
        "familyname": "Engel"
      }, 
      {
        "givennames": "Andrea", 
        "affiliations": [
          "Institut des Sciences et G\u00e9nie Mat\u00e9riaux, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
        ], 
        "familyname": "Anelli"
      }
    ], 
    "status": "published", 
    "keywords": [
      "NMR", 
      "Quantum Espresso", 
      "GIPAW", 
      "Energy Calculations", 
      " Organic Solids", 
      "Chemical Shifts", 
      "SNSF", 
      "MARVEL/DD1"
    ], 
    "id": "138", 
    "version": 2, 
    "license_addendum": "", 
    "conceptrecid": "136", 
    "title": "Chemical Shifts in Molecular Solids by Machine Learning Datasets", 
    "doi": "10.24435/materialscloud:2019.0023/v2", 
    "is_last": true, 
    "publication_date": "Oct 22, 2019, 00:00:00", 
    "_oai": {
      "id": "oai:materialscloud.org:138"
    }, 
    "license": "Creative Commons Attribution 4.0 International", 
    "edited_by": 98, 
    "description": "We present a database of energy and NMR chemical shifts DFT calculations of 4150 crystal organic solids. The structures contain only H/C/N/O/S atoms and were subject to all-atoms geometry optimisation. Calculations were carried out using Quantum Espresso and GIPAW.", 
    "references": [
      {
        "url": "https://doi.org/10.1038/s41467-018-06972-x", 
        "doi": "10.1038/s41467-018-06972-x", 
        "comment": "Paper in which the method used to make the CSD-2k and CSD-500 sets is described", 
        "type": "Journal reference", 
        "citation": "F.M. Paruzzo, A. Hofstetter, F. Musil, S. De, M. Ceriotti, L. Emsley, Nature communications 9(1), 4501 (2018) "
      }, 
      {
        "url": "https://doi.org/10.1039/C9CP04489B", 
        "doi": "10.1039/C9CP04489B", 
        "comment": "Paper in which the method used to make the CSD-3k+S546 and CSD-500+S104 sets is described", 
        "type": "Journal reference", 
        "citation": "A.E. Engel, A. Anelli, A. Hofstetter, F.M. Paruzzo, L. Emsley, M. Ceriotti, Phys. Chem. Chem. Phys., just accepted (2019)"
      }, 
      {
        "url": "https://doi.org/10.1021/jacs.9b03908", 
        "doi": "10.1021/jacs.9b03908", 
        "comment": "Paper for which the CSD-3k+S546 and CSD-500+S104 were created and first used", 
        "type": "Journal reference", 
        "citation": "A. Hofstetter, M. Balodis, F.M. Paruzzo, Widdifield, C.M., G. Stevanato, A.C. Pinon, P.J. Bygrave, G. Day, L. Emsley, J. Am. Chem. Soc  XXX, XXX-XXX (2019) "
      }
    ]
  }, 
  "revision": 1
}