spice1_stats.json

{
  "n_total": 19238,
  "sample_size": 8000,
  "atoms_per_structure": {
    "min": 2,
    "max": 93,
    "mean": 33.371625
  },
  "bounding_box_extent_angstrom": {
    "side_min": 0.0,
    "side_max": 19.28400707244873,
    "diagonal_min": 1.6087618309804819,
    "diagonal_max": 24.55178075022751
  },
  "elements": {
    "count": 15,
    "atomic_numbers": [
      1,
      3,
      6,
      7,
      8,
      9,
      11,
      12,
      15,
      16,
      17,
      19,
      20,
      35,
      53
    ],
    "symbols": [
      "H",
      "Li",
      "C",
      "N",
      "O",
      "F",
      "Na",
      "Mg",
      "P",
      "S",
      "Cl",
      "K",
      "Ca",
      "Br",
      "I"
    ],
    "counts": {
      "1": 119204,
      "3": 15,
      "6": 101243,
      "7": 19336,
      "8": 16721,
      "9": 3111,
      "11": 83,
      "12": 2,
      "15": 371,
      "16": 3801,
      "17": 1980,
      "19": 63,
      "20": 9,
      "35": 805,
      "53": 229
    }
  },
  "label_y": {
    "min": -720096.8879941108,
    "max": -1102.9720363248719,
    "mean": -38472.66242328492
  },
  "force_magnitude": {
    "min": 0.0033646242964899794,
    "max": 65.28896247623615,
    "mean": 1.4473440985306623
  },
  "exact": {
    "num_molecules": 19238,
    "num_conformations": 1110165,
    "atoms_per_molecule": {
      "min": 2,
      "max": 96,
      "mean": 33.4097619295145
    },
    "conformers_per_molecule": {
      "min": 1,
      "max": 4869,
      "mean": 57.70688221228818
    },
    "elements": {
      "count": 15,
      "atomic_numbers": [
        1,
        3,
        6,
        7,
        8,
        9,
        11,
        12,
        15,
        16,
        17,
        19,
        20,
        35,
        53
      ],
      "symbols": [
        "H",
        "Li",
        "C",
        "N",
        "O",
        "F",
        "Na",
        "Mg",
        "P",
        "S",
        "Cl",
        "K",
        "Ca",
        "Br",
        "I"
      ]
    }
  }
}