cremp_all_stats.json

{
  "n_total": 36198,
  "sample_size": 36198,
  "atoms_per_structure": {
    "min": 28,
    "max": 136,
    "mean": 74.86460577932482
  },
  "bounding_box_extent_angstrom": {
    "side_min": 3.349782943725586,
    "side_max": 20.36970806121826,
    "diagonal_min": 8.90259364657341,
    "diagonal_max": 27.17669460791981
  },
  "elements": {
    "count": 5,
    "atomic_numbers": [
      1,
      6,
      7,
      8,
      16
    ],
    "symbols": [
      "H",
      "C",
      "N",
      "O",
      "S"
    ],
    "counts": {
      "1": 1321858,
      "6": 936332,
      "7": 206502,
      "8": 232683,
      "16": 12574
    }
  },
  "label_energy": {
    "min": -2.211157424259429,
    "max": 3.1217191210716493,
    "mean": 0.0372221160122324
  }
}