Coupled-Cluster Polarizabilities in the QM7b and a Showcase Database


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{
  "id": "84", 
  "updated": "2019-05-04T00:00:00+00:00", 
  "metadata": {
    "version": 2, 
    "contributors": [
      {
        "givennames": "Yang", 
        "affiliations": [
          "Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA"
        ], 
        "email": "yy692@cornell.edu", 
        "familyname": "Yang"
      }, 
      {
        "givennames": "Ka Un", 
        "affiliations": [
          "Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA"
        ], 
        "familyname": "Lao"
      }, 
      {
        "givennames": "David M.", 
        "affiliations": [
          "Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "email": "david.wilkins@epfl.ch", 
        "familyname": "Wilkins"
      }, 
      {
        "givennames": "Andrea", 
        "affiliations": [
          "Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Grisafi"
      }, 
      {
        "givennames": "Michele", 
        "affiliations": [
          "Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Ceriotti"
      }, 
      {
        "givennames": "Robert A.", 
        "affiliations": [
          "Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA"
        ], 
        "familyname": "DiStasio Jr."
      }
    ], 
    "title": "Coupled-Cluster Polarizabilities in the QM7b and a Showcase Database", 
    "_oai": {
      "id": "oai:materialscloud.org:84"
    }, 
    "keywords": [
      "dipole polarizability", 
      "linear response coupled cluster", 
      "density functional theory"
    ], 
    "publication_date": "May 04, 2019, 00:00:00", 
    "_files": [
      {
        "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).", 
        "checksum": "md5:a0d313a486513690bb172da819a3f622", 
        "size": 7837328
      }, 
      {
        "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).", 
        "checksum": "md5:64977c9af2d70d0c2599144bfb2d9cef", 
        "size": 72697
      }, 
      {
        "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).", 
        "checksum": "md5:3efab946d8a7882e41fc603684044ed9", 
        "size": 19473
      }, 
      {
        "key": "README.txt", 
        "description": "README file for this data.", 
        "checksum": "md5:10fde7e513594e0f3d982b6b3beaed01", 
        "size": 3640
      }, 
      {
        "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.", 
        "checksum": "md5:b325df439ca1352291c07392519ea929", 
        "size": 295764411
      }, 
      {
        "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.", 
        "checksum": "md5:5368d7d83e471bd82acd9d02936cf0a3", 
        "size": 147436215
      }, 
      {
        "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.", 
        "checksum": "md5:630a99578994968363ade9d63e6cb05c", 
        "size": 254352751
      }, 
      {
        "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.", 
        "checksum": "md5:4dd8e182173135fda15f701dd3b2837c", 
        "size": 101603609
      }
    ], 
    "references": [
      {
        "comment": "Paper in which this data is discussed; this is currently submitted to Sci. Data", 
        "doi": "", 
        "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 (submitted).", 
        "url": "", 
        "type": "Journal reference"
      }, 
      {
        "comment": "Paper in which this data is discussed; this was published on Proc. Natl. Acad. Sci. U. S. A.", 
        "doi": "10.1073/pnas.1816132116", 
        "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).", 
        "url": "https://www.pnas.org/content/116/9/3401", 
        "type": "Journal reference"
      }
    ], 
    "description": "Dipole polarizabilities, computed using linear response coupled cluster theory and density functional theory (using d-aug-cc-pVDZ basis set), for 7211 molecules from the QM7b dataset of small molecules and for 52 molecules from a showcase dataset.", 
    "status": "published", 
    "license": "Creative Commons Attribution 4.0 International", 
    "conceptrecid": "82", 
    "is_last": false, 
    "mcid": "2019.0002/v2", 
    "edited_by": 98, 
    "id": "84", 
    "owner": 59, 
    "license_addendum": "", 
    "doi": "10.24435/materialscloud:2019.0002/v2"
  }, 
  "revision": 2, 
  "created": "2020-05-12T13:52:27.717771+00:00"
}