Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Showcase Databases

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{
  "updated": "2019-08-13T00:00:00+00:00", 
  "revision": 1, 
  "created": "2020-05-12T13:52:28.642779+00:00", 
  "metadata": {
    "keywords": [
      "dipole polarizability", 
      "linear response coupled cluster", 
      "density functional theory"
    ], 
    "contributors": [
      {
        "affiliations": [
          "Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA"
        ], 
        "givennames": "Yang", 
        "familyname": "Yang", 
        "email": "yy692@cornell.edu"
      }, 
      {
        "affiliations": [
          "Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA"
        ], 
        "givennames": "Ka Un", 
        "familyname": "Lao"
      }, 
      {
        "affiliations": [
          "Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "givennames": "David M.", 
        "familyname": "Wilkins", 
        "email": "david.wilkins@epfl.ch"
      }, 
      {
        "affiliations": [
          "Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "givennames": "Andrea", 
        "familyname": "Grisafi"
      }, 
      {
        "affiliations": [
          "Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "givennames": "Michele", 
        "familyname": "Ceriotti"
      }, 
      {
        "affiliations": [
          "Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA"
        ], 
        "givennames": "Robert A.", 
        "familyname": "DiStasio Jr."
      }
    ], 
    "id": "85", 
    "references": [
      {
        "comment": "Paper in which this data is discussed; this was published on Sci. Data", 
        "citation": "Y. Yang, K. U. Lao, D. M. Wilkins, A. Grisafi, M. Ceriotti, and R. A. DiStasio Jr., \"Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Showcase Databases\", Sci. Data 6, 152 (2019).", 
        "type": "Journal reference", 
        "doi": "10.1038/s41597-019-0157-8", 
        "url": "https://www.nature.com/articles/s41597-019-0157-8"
      }, 
      {
        "comment": "Paper in which this data is discussed; this was published on Proc. Natl. Acad. Sci. U. S. A.", 
        "citation": "D. M. Wilkins, A. Grisafi, Y. Yang, K. U. Lao, R. A. DiStasio Jr., and M. Ceriotti, \"Accurate Molecular Polarizabilities with Coupled Cluster Theory and Machine Learning\", Proc. Natl. Acad. Sci. USA 116, 3401 (2019).", 
        "type": "Journal reference", 
        "doi": "10.1073/pnas.1816132116", 
        "url": "https://www.pnas.org/content/116/9/3401"
      }
    ], 
    "title": "Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Showcase Databases", 
    "doi": "10.24435/materialscloud:2019.0002/v3", 
    "description": "Dipole polarizabilities (and other molecular properties) computed using linear response coupled cluster theory (LR-CCSD/d-aug-cc-pVDZ) and hybrid density functional theory (B3LYP/d-aug-cc-pVDZ, SCAN0/d-aug-cc-pVDZ, and B3LYP/d-aug-cc-pVTZ) for the 7,211 molecules in the QM7b database and the 52 molecules in the AlphaML showcase database.", 
    "edited_by": 98, 
    "mcid": "2019.0002/v3", 
    "conceptrecid": "82", 
    "status": "published", 
    "_files": [
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        "size": 7837328, 
        "checksum": "md5:a0d313a486513690bb172da819a3f622", 
        "key": "qm7b_coords.xyz", 
        "description": "Extended XYZ file containing the coordinates of the 7211 molecules of the QM7b database, dressed by their dipole polarizabilities with CCSD, B3LYP-DFT and SCAN0-DFT (all computed using a d-aug-cc-pVDZ basis set)."
      }, 
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        "key": "showcase_1_coords.xyz", 
        "description": "Extended XYZ file containing the coordinates of 52 showcase molecules, dressed by their dipole polarizabilities with CCSD, B3LYP-DFT and SCAN0-DFT (all computed using a d-aug-cc-pVDZ basis set)."
      }, 
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        "key": "showcase_2_coords.xyz", 
        "description": "Extended XYZ file containing the coordinates of 12 showcase molecules, dressed by their dipole polarizabilities with CCSD and B3LYP-DFT (all computed using a d-aug-cc-pVDZ basis set)."
      }, 
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        "checksum": "md5:10fde7e513594e0f3d982b6b3beaed01", 
        "key": "README.txt", 
        "description": "README file for this data."
      }, 
      {
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        "checksum": "md5:b325df439ca1352291c07392519ea929", 
        "key": "CCSD_daDZ.tar.gz", 
        "description": "Extended XYZ file containing the coordinates of 7211 molecules in QM7b database and 52 molecules in AlphaML database, dressed by their quantum physical properties (see the corresponding paper for details) computed at CCSD/daDZ level. All the corresponding output files are also attached."
      }, 
      {
        "size": 147436215, 
        "checksum": "md5:5368d7d83e471bd82acd9d02936cf0a3", 
        "key": "B3LYP_daDZ.tar.gz", 
        "description": "Extended XYZ file containing the coordinates of 7211 molecules in QM7b database and 52 molecules in AlphaML database, dressed by their quantum physical properties (see the corresponding paper for details) computed at B3LYP/daDZ level. All the corresponding output files are also attached."
      }, 
      {
        "size": 254352751, 
        "checksum": "md5:630a99578994968363ade9d63e6cb05c", 
        "key": "B3LYP_daTZ.tar.gz", 
        "description": "Extended XYZ file containing the coordinates of 7211 molecules in QM7b database and 52 molecules in AlphaML database, dressed by their quantum physical properties (see the corresponding paper for details) computed at B3LYP/daTZ level. All the corresponding output files are also attached."
      }, 
      {
        "size": 101603609, 
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        "key": "SCAN0_daDZ.tar.gz", 
        "description": "Extended XYZ file containing the coordinates of 7211 molecules in QM7b database and 52 molecules in AlphaML database, dressed by their quantum physical properties (see the corresponding paper for details) computed at SCAN0/daDZ level. All the corresponding output files are also attached. Note: the *_grnd.out files are for the ground state calculations."
      }
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "is_last": true, 
    "version": 3, 
    "_oai": {
      "id": "oai:materialscloud.org:85"
    }, 
    "publication_date": "Aug 13, 2019, 00:00:00", 
    "owner": 59, 
    "license_addendum": ""
  }, 
  "id": "85"
}