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SPICE1

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SPICE1
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{
  "n_total": 113985,
  "sample_size": 8000,
  "atoms_per_structure": {
    "min": 2,
    "max": 110,
    "mean": 49.462125
  },
  "bounding_box_extent_angstrom": {
    "side_min": 0.0,
    "side_max": 23.280372619628906,
    "diagonal_min": 2.9745553097435375,
    "diagonal_max": 28.266099566107798
  },
  "elements": {
    "count": 17,
    "atomic_numbers": [
      1,
      3,
      5,
      6,
      7,
      8,
      9,
      11,
      12,
      14,
      15,
      16,
      17,
      19,
      20,
      35,
      53
    ],
    "symbols": [
      "H",
      "Li",
      "B",
      "C",
      "N",
      "O",
      "F",
      "Na",
      "Mg",
      "Si",
      "P",
      "S",
      "Cl",
      "K",
      "Ca",
      "Br",
      "I"
    ],
    "counts": {
      "1": 186128,
      "3": 4,
      "5": 103,
      "6": 136198,
      "7": 29680,
      "8": 35309,
      "9": 2408,
      "11": 16,
      "12": 1,
      "14": 171,
      "15": 494,
      "16": 2917,
      "17": 1631,
      "19": 7,
      "20": 1,
      "35": 528,
      "53": 101
    }
  },
  "label_y": {
    "min": -731299.818061249,
    "max": -2206.0942581164645,
    "mean": -45444.36208877799
  },
  "force_magnitude": {
    "min": 0.0030194952557560605,
    "max": 51.61946444820616,
    "mean": 0.8248544519234055
  },
  "exact": {
    "num_molecules": 113985,
    "num_conformations": 2008126,
    "atoms_per_molecule": {
      "min": 2,
      "max": 110,
      "mean": 49.50188182655613
    },
    "conformers_per_molecule": {
      "min": 1,
      "max": 4869,
      "mean": 17.617458437513708
    },
    "elements": {
      "count": 17,
      "atomic_numbers": [
        1,
        3,
        5,
        6,
        7,
        8,
        9,
        11,
        12,
        14,
        15,
        16,
        17,
        19,
        20,
        35,
        53
      ],
      "symbols": [
        "H",
        "Li",
        "B",
        "C",
        "N",
        "O",
        "F",
        "Na",
        "Mg",
        "Si",
        "P",
        "S",
        "Cl",
        "K",
        "Ca",
        "Br",
        "I"
      ]
    },
    "subsets": [
      "amino_acid_ligand",
      "des370k",
      "des_monomers",
      "dipeptides",
      "ion_pairs",
      "pubchem",
      "pubchem_boron_silicon",
      "solvated_amino_acids",
      "solvated_pubchem",
      "water_clusters"
    ]
  }
}