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orbnetdenali_stats.json

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+{
+  "level_of_theory": "DFT wB97X-D3/def2-TZVP (Entos Qcore 0.8.17) + semi-empirical GFN1-xTB; NO forces in this release",
+  "units": {
+    "pos": "angstrom",
+    "energies": "eV on access (raw Hartree stored)"
+  },
+  "entity": "parent molecule (mol_id); 15 mol_ids split into sub-entities where their conformers disagree on element ordering",
+  "n_entities": 212920,
+  "n_source_mol_ids": 212905,
+  "n_conformers": 2338891,
+  "atoms_per_molecule": {
+    "min": 1,
+    "max": 74,
+    "mean": 39.51
+  },
+  "conformers_per_molecule": {
+    "min": 1,
+    "max": 35,
+    "mean": 10.98,
+    "n_single_conformer_entities": 44633
+  },
+  "total_atoms_stored": 8412013,
+  "total_conformer_atoms": 104965964,
+  "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"
+    ],
+    "atom_counts_per_entity_vector": {
+      "H": 3624716,
+      "Li": 1968,
+      "B": 8685,
+      "C": 3126319,
+      "N": 512940,
+      "O": 759200,
+      "F": 89487,
+      "Na": 1728,
+      "Mg": 512,
+      "Si": 24326,
+      "P": 55930,
+      "S": 101773,
+      "Cl": 52899,
+      "K": 1357,
+      "Ca": 488,
+      "Br": 27943,
+      "I": 21742
+    }
+  },
+  "charge": {
+    "min": -8,
+    "max": 6,
+    "n_charged_conformers": 191946,
+    "n_charged_entities": 41477,
+    "distribution": {
+      "-8": 2,
+      "-7": 6,
+      "-6": 79,
+      "-5": 238,
+      "-4": 1287,
+      "-3": 5424,
+      "-2": 21541,
+      "-1": 67683,
+      "0": 2146945,
+      "1": 60535,
+      "2": 24916,
+      "3": 8065,
+      "4": 1771,
+      "5": 361,
+      "6": 38
+    }
+  },
+  "subsets": {
+    "vocab": [
+      "conformers",
+      "jsch",
+      "protomers",
+      "qm7bprotomers",
+      "saltcomplex",
+      "small",
+      "ssi"
+    ],
+    "conformers": {
+      "conformers": 1771030,
+      "jsch": 142,
+      "protomers": 185244,
+      "qm7bprotomers": 30622,
+      "saltcomplex": 249496,
+      "small": 94569,
+      "ssi": 7788
+    },
+    "entities": {
+      "conformers": 116935,
+      "jsch": 142,
+      "protomers": 16773,
+      "qm7bprotomers": 9428,
+      "saltcomplex": 21305,
+      "small": 40549,
+      "ssi": 7788
+    }
+  },
+  "splits": {
+    "test_set": {
+      "conformers": 15120,
+      "entities": 998
+    },
+    "test_set_plus": {
+      "conformers": 55023,
+      "entities": 8743
+    },
+    "prelim_1": {
+      "conformers": 235224,
+      "entities": 21120
+    },
+    "training_set_plus": {
+      "conformers": 2268748,
+      "entities": 203179
+    }
+  },
+  "energy_dft_raw_hartree": {
+    "min": -21127.445811038782,
+    "max": 0.0,
+    "n_nonfinite": 0
+  },
+  "energy_gfn1_xtb_raw_hartree": {
+    "min": -173.9577021317025,
+    "max": 0.2350495,
+    "n_nonfinite": 7185
+  },
+  "reference_vectors_hartree": {
+    "dft": {
+      "per_element": {
+        "H": -0.6026479353834693,
+        "Li": -7.596389778104694,
+        "B": -24.94374564126091,
+        "C": -38.10834821940651,
+        "N": -54.7448411224096,
+        "O": -75.22366613572332,
+        "F": -99.86024286746968,
+        "Na": -162.34749978494253,
+        "Mg": -200.15770264186403,
+        "Si": -289.48821347128074,
+        "P": -341.43536290745976,
+        "S": -398.1887024076832,
+        "Cl": -460.2023385078045,
+        "K": -600.0456342201392,
+        "Ca": -677.2447175492706,
+        "Br": -2574.1881814248,
+        "I": -297.72532661434417
+      },
+      "per_charge": 0.1879831105193654
+    },
+    "xtb1": {
+      "per_element": {
+        "H": -0.5208329572193469,
+        "Li": -1.7461316517027954,
+        "B": -1.5424501004892137,
+        "C": -1.9929689619492361,
+        "N": -3.075480397103448,
+        "O": -4.6038807225407075,
+        "F": -5.1617902995225675,
+        "Na": -2.093343480346614,
+        "Mg": -2.9610922955833923,
+        "Si": -2.1037321265006854,
+        "P": -2.958554182863907,
+        "S": -3.6296984208737113,
+        "Cl": -4.347008992761528,
+        "K": 0.11038325938693395,
+        "Ca": -2.585809497684917,
+        "Br": -4.077201157275856,
+        "I": -4.302467838450667
+      },
+      "per_charge": 0.0031307393171228323
+    },
+    "delta": {
+      "per_element": {
+        "H": -0.08186425735912417,
+        "Li": -5.850749233319732,
+        "B": -23.40128045736529,
+        "C": -36.11531229104133,
+        "N": -51.66940632377754,
+        "O": -70.61988109493491,
+        "F": -94.69855241016305,
+        "Na": -160.25446875167933,
+        "Mg": -197.1966867548762,
+        "Si": -287.38429902700466,
+        "P": -338.47663208579604,
+        "S": -394.55916256733974,
+        "Cl": -455.85551492330785,
+        "K": -600.1557885996543,
+        "Ca": -674.656620279178,
+        "Br": -2570.1112766606584,
+        "I": -293.42298880012567
+      },
+      "per_charge": 0.18549340465622702
+    }
+  },
+  "hartree_to_eV": 27.211386245988,
+  "bounding_box_extent_angstrom_exact": {
+    "side_min": 0.0,
+    "side_max": 281.5433349609375,
+    "diagonal_min": 0.0,
+    "diagonal_max": 316.7602233886719,
+    "largest_diagonal_entity_id": "saltcomplex_3753_CHEMBL3084413_Chloride",
+    "largest_diagonal_subset": "saltcomplex",
+    "exhaustive": true,
+    "n_conformers": 2338891
+  },
+  "bounding_box_extent_angstrom_sampled": {
+    "side_min": 0.19543133676052094,
+    "side_max": 94.33129072189331,
+    "diagonal_min": 2.223905484184143,
+    "diagonal_max": 95.07935676085008
+  },
+  "energy_dft_referenced_eV_sampled": {
+    "min": -13.332751436731693,
+    "max": 58.51679954018386,
+    "mean": 0.08300002825771574
+  },
+  "sample_size_for_distributions": 8000
+}