Quantum mechanical dipole moments in the QM7b, 21k molecules of QM9, and MuML showcase datasets


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{
  "revision": 6, 
  "created": "2020-05-27T17:18:51.254756+00:00", 
  "metadata": {
    "is_last": true, 
    "owner": 107, 
    "references": [
      {
        "comment": "Paper in which the data is discussed and used to build machine learning models", 
        "type": "Journal reference", 
        "citation": "M. Veit, D. M. Wilkins, Y. Yang, R. A. DiStasio Jr., M. Ceriotti, J. Chem. Phys. 153 (2), 024113 (2020)", 
        "doi": "10.1063/5.0009106", 
        "url": "https://aip.scitation.org/doi/10.1063/5.0009106"
      }, 
      {
        "comment": "Preprint where the data is discussed and used to build models", 
        "type": "Preprint", 
        "citation": "M. Veit, D. M. Wilkins, Y. Yang, R. A. DiStasio Jr., M. Ceriotti, arXiv:2003.12437 [physics] (2020)", 
        "url": "https://arxiv.org/abs/2003.12437"
      }
    ], 
    "id": "406", 
    "contributors": [
      {
        "email": "max.veit@epfl.ch", 
        "familyname": "Veit", 
        "affiliations": [
          "Laboratory of Computational Science and Modeling (COSMO), Institute of Materials (IMX), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "givennames": "Max"
      }, 
      {
        "email": "wilkinsd@outlook.com", 
        "familyname": "Wilkins", 
        "affiliations": [
          "Laboratory of Computational Science and Modeling (COSMO), Institute of Materials (IMX), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland", 
          "Atomistic Simulation Centre, School of Mathematics and Physics, Queens University Belfast, Belfast BT7 1NN, United Kingdom"
        ], 
        "givennames": "David M."
      }, 
      {
        "email": "yy692@cornell.edu", 
        "familyname": "Yang", 
        "affiliations": [
          "Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA"
        ], 
        "givennames": "Yang"
      }, 
      {
        "email": "distasio@cornell.edu", 
        "familyname": "DiStasio Jr.", 
        "affiliations": [
          "Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA"
        ], 
        "givennames": "Robert A."
      }, 
      {
        "email": "michele.ceriotti@epfl.ch", 
        "familyname": "Ceriotti", 
        "affiliations": [
          "Laboratory of Computational Science and Modeling (COSMO), Institute of Materials (IMX), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "givennames": "Michele"
      }
    ], 
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        "description": "QM7b dataset with dipoles (in Debye) from B3LYP and CCSD, XYZ format, order randomized as in paper", 
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      {
        "key": "qm9_traintest_dipoles.xyz", 
        "description": "QM9 sample with dipoles from B3LYP, XYZ format, ordered as described in README", 
        "size": 23373024, 
        "checksum": "md5:a57af57ba5d0f0640631b5aa953737fd"
      }, 
      {
        "key": "muml_showcase_dipoles.xyz", 
        "description": "MuML showcase with dipoles from B3LYP, CCSD, and SCAN0, in XYZ format", 
        "size": 72710, 
        "checksum": "md5:2456fe3eed8fb4545e8360172ed65555"
      }, 
      {
        "key": "challenge_ahelix_geoms.xyz", 
        "description": "Alpha-helix challenge series with dipoles from B3LYP, in XYZ format", 
        "size": 22986, 
        "checksum": "md5:573be81ed7e8d8a159523e702449bf6f"
      }, 
      {
        "key": "challenge_bstrand_geoms.xyz", 
        "description": "Beta-strand challenge series with dipoles from B3LYP, in XYZ format", 
        "size": 12693, 
        "checksum": "md5:b3fe155c22bec4dcf1789079a55ecbc5"
      }, 
      {
        "key": "challenge_glycine_geoms.xyz", 
        "description": "Polyenoic amino acid challenge series with dipoles from B3LYP, in XYZ format", 
        "size": 8957, 
        "checksum": "md5:295db7885ccca4a55c6d02142a037657"
      }, 
      {
        "key": "challenge_saturated_glycine_geoms.xyz", 
        "description": "n-amino carboxylic acid (saturated stretched glycine) challenge series with dipoles from B3LYP, in XYZ format", 
        "size": 11135, 
        "checksum": "md5:b54c0a81064e00c0b4c46fa4de86134f"
      }, 
      {
        "key": "README.md", 
        "description": "More detailed technical description of the data", 
        "size": 2245, 
        "checksum": "md5:b73916a1ca71da13a2589a047880b914"
      }
    ], 
    "edited_by": 107, 
    "license_addendum": null, 
    "status": "published", 
    "license": "Creative Commons Attribution 4.0 International", 
    "version": 1, 
    "title": "Quantum mechanical dipole moments in the QM7b, 21k molecules of QM9, and MuML showcase datasets", 
    "doi": "10.24435/materialscloud:2k-3h", 
    "description": "Molecular dipole moments of the QM7b dataset, a random sample of 21'000 molecules from the QM9 dataset, and the MuML showcase set (including the four challenge series) described in the linked publication.", 
    "_oai": {
      "id": "oai:materialscloud.org:406"
    }, 
    "mcid": "2020.56", 
    "conceptrecid": "405", 
    "keywords": [
      "Molecular dipole", 
      "DFT", 
      "CCSD", 
      "MARVEL/DD1", 
      "ERC"
    ], 
    "publication_date": "Jun 10, 2020, 18:35:43"
  }, 
  "updated": "2020-10-14T15:57:07.283851+00:00", 
  "id": "406"
}