cremp_all_flat_stats.json

{
  "n_total": 31260805,
  "sample_size": 100000,
  "atoms_per_structure": {
    "min": 36,
    "max": 136,
    "mean": 81.34856
  },
  "bounding_box_extent_angstrom": {
    "side_min": 3.1019874811172485,
    "side_max": 21.003281593322754,
    "diagonal_min": 11.37143584618565,
    "diagonal_max": 27.312916058432386
  },
  "elements": {
    "count": 5,
    "atomic_numbers": [
      1,
      6,
      7,
      8,
      16
    ],
    "symbols": [
      "H",
      "C",
      "N",
      "O",
      "S"
    ],
    "counts": {
      "1": 4004861,
      "6": 2862459,
      "7": 585143,
      "8": 641043,
      "16": 41350
    }
  },
  "label_energy": {
    "min": -2.3953474881642838,
    "max": 3.1557279116017902,
    "mean": 0.04804432498496029
  }
}