Improving the silicon interactions of GFN-xTB


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{
  "created": "2021-09-21T11:09:21.528641+00:00", 
  "metadata": {
    "publication_date": "Sep 21, 2021, 14:32:08", 
    "mcid": "2021.152", 
    "_files": [
      {
        "key": "gfn-xtb-si.tar.gz", 
        "description": "Data repository, individual hash sums, parametrization files", 
        "size": 211752550, 
        "checksum": "md5:fbda97ff283aed0e27c264e7d438a70f"
      }, 
      {
        "key": "README.md", 
        "description": "Readme with per-file descriptions and data format documentation", 
        "size": 2250, 
        "checksum": "md5:e7c83282c92dc43f11ad3580aa107956"
      }
    ], 
    "id": "1032", 
    "title": "Improving the silicon interactions of GFN-xTB", 
    "is_last": true, 
    "description": "This record addresses inaccuracies in the widely-used GFN-xTB model when it comes to the description of organosilicon compounds. Here, an ab initio reference data set of 10000 compounds is provided alongside files needed to execute a parameter fitting scheme that improves geometries, nuclear gradients and energies predicted by the GFN-xTB Hamiltonian.", 
    "keywords": [
      "organosilicon", 
      "parameter optimization", 
      "DFT", 
      "density-functional theory", 
      "gfn-xtb", 
      "gfn1-xtb", 
      "Horizon Europe", 
      "Marie Curie Fellowship", 
      "H2020", 
      "DFTB"
    ], 
    "references": [
      {
        "citation": "L. Komissarov, T. Verstraelen, J. Chem. Inf. Model. (submitted)", 
        "type": "Journal reference"
      }
    ], 
    "license": "GNU General Public License v3.0 only", 
    "version": 1, 
    "contributors": [
      {
        "familyname": "Komissarov", 
        "affiliations": [
          "Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, B-9052, Ghent, Belgium"
        ], 
        "givennames": "Leonid", 
        "email": "leonid.komissarov@ugent.be"
      }, 
      {
        "familyname": "Verstraelen", 
        "affiliations": [
          "Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, B-9052, Ghent, Belgium"
        ], 
        "givennames": "Toon", 
        "email": "toon.verstraelen@ugent.be"
      }
    ], 
    "owner": 446, 
    "edited_by": 446, 
    "conceptrecid": "1031", 
    "status": "published", 
    "license_addendum": null, 
    "_oai": {
      "id": "oai:materialscloud.org:1032"
    }, 
    "doi": "10.24435/materialscloud:14-4m"
  }, 
  "updated": "2021-09-25T10:01:16.000332+00:00", 
  "id": "1032", 
  "revision": 3
}