spice2_stats.json

{
  "n_total": 113985,
  "sample_size": 8000,
  "atoms_per_structure": {
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  "bounding_box_extent_angstrom": {
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    "diagonal_min": 2.9745553097435375,
    "diagonal_max": 28.266099566107798
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  "elements": {
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      15,
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    ],
    "symbols": [
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      "N",
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      "F",
      "Na",
      "Mg",
      "Si",
      "P",
      "S",
      "Cl",
      "K",
      "Ca",
      "Br",
      "I"
    ],
    "counts": {
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      "3": 4,
      "5": 103,
      "6": 136198,
      "7": 29680,
      "8": 35309,
      "9": 2408,
      "11": 16,
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      "19": 7,
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      "53": 101
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  },
  "label_y": {
    "min": -731299.818061249,
    "max": -2206.0942581164645,
    "mean": -45444.36208877799
  },
  "force_magnitude": {
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  },
  "exact": {
    "num_molecules": 113985,
    "num_conformations": 2008126,
    "atoms_per_molecule": {
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      "max": 110,
      "mean": 49.50188182655613
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    "conformers_per_molecule": {
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      "mean": 17.617458437513708
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    "elements": {
      "count": 17,
      "atomic_numbers": [
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        11,
        12,
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      "symbols": [
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        "N",
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        "Na",
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        "P",
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      ]
    },
    "subsets": [
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      "des370k",
      "des_monomers",
      "dipeptides",
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      "pubchem",
      "pubchem_boron_silicon",
      "solvated_amino_acids",
      "solvated_pubchem",
      "water_clusters"
    ]
  }
}