{
  "annotation_id": "76adfe17-4955-4d14-a20b-28e9282f1bee",
  "date_created": "2026-03-02T18:00:39.657000Z",
  "date_modified": "2026-03-02T18:00:39.657000Z",
  "file_hash": "666341e74a96283140a5e2a66a6ae67a651bf9692feb5593f8bd2466381613ac",
  "private": false,
  "record": {
    "abstract": "InteGriTy is a software package that performs topological analysis following\nAIM approach on electron densities given on 3D grids. Use of tricubic\ninterpolation is made to get the density, its gradient and hessian matrix at\nany required position. Critical points and integrated atomic properties have\nbeen derived from theoretical densities calculated for the compounds NaCl and\nTTF-2,5Cl2BQ, thus covering the different kinds of chemical bonds: ionic,\ncovalent, hydrogen bonds and other intermolecular contacts.",
    "arxiv_id": "physics/0205082",
    "authors": [
      "C. Katan",
      "P. Rabiller",
      "C. Lecomte",
      "M. Guezo",
      "V. Oison",
      "M. Souhassou"
    ],
    "categories": [
      "physics.chem-ph",
      "physics.comp-ph"
    ],
    "journal_ref": "J. Appl. Cryst. 36, pp65-73, 2003",
    "title": "Numerical computation of critical properties and atomic basins from 3D   grid electron densities",
    "url": "https://arxiv.org/abs/physics/0205082"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "1a215405-4944-44a6-bcd9-52863d3efb36",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}