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ani1x_stats.json

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+{
+  "level_of_theory": "wB97x/6-31G* (dz) + wB97x/def2-TZVPP (tz) DFT; CCSD(T)*/CBS subset (ANI-1ccx)",
+  "units": {
+    "pos": "angstrom",
+    "energy": "eV (referenced; raw Hartree stored)",
+    "forces": "eV/Ang",
+    "charges": "e",
+    "mbis_multipoles": "a.u."
+  },
+  "entity": "empirical-formula bucket (shared atomic-number vector; may pool isomers)",
+  "n_buckets": 3114,
+  "n_conformers": 4956005,
+  "n_ccsdt_conformers": 489571,
+  "n_ccsdt_buckets": 1910,
+  "atoms_per_bucket": {
+    "min": 2,
+    "max": 63,
+    "mean": 23.4
+  },
+  "conformers_per_bucket": {
+    "min": 1,
+    "max": 59141,
+    "mean": 1591.5
+  },
+  "elements": {
+    "count": 4,
+    "atomic_numbers": [
+      1,
+      6,
+      7,
+      8
+    ],
+    "symbols": [
+      "H",
+      "C",
+      "N",
+      "O"
+    ]
+  },
+  "bounding_box_extent_angstrom": {
+    "side_min": 0.0,
+    "side_max": 15.13325548171997,
+    "diagonal_min": 1.904510781113793,
+    "diagonal_max": 16.694869210183224
+  },
+  "energy_wb97x_dz_referenced_eV_sampled": {
+    "min": -13.707544727359,
+    "max": 18.700093213002653,
+    "mean": 0.38637476438130225
+  },
+  "force_magnitude_eV_per_Ang_sampled": {
+    "min": 0.001999495996720893,
+    "max": 68.53071494291221,
+    "mean": 2.7900603002285336
+  },
+  "sample_size_for_distributions": 8000
+}