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statistics.json

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+{
+  "total_samples": 5773,
+  "train_samples": 4041,
+  "val_samples": 866,
+  "test_samples": 866,
+  "train_ratio": 0.6999826779837173,
+  "val_ratio": 0.15000866100814134,
+  "test_ratio": 0.15000866100814134,
+  "tc_stats": {
+    "train_mean": 9.782657931236328,
+    "train_std": 18.73334352867132,
+    "train_min": 0.0,
+    "train_max": 132.0,
+    "val_mean": 10.360499765978638,
+    "val_std": 20.126828816728004,
+    "val_min": 0.0,
+    "val_max": 132.9,
+    "test_mean": 10.231948327395497,
+    "test_std": 19.37000301240398,
+    "test_min": 0.0,
+    "test_max": 127.0
+  },
+  "columns": [
+    "formula_sc",
+    "formula_similarity",
+    "totreldiff",
+    "formula_frac",
+    "correct_formula_frac",
+    "formula_2",
+    "orig_formula_cif",
+    "tc",
+    "sc_class",
+    "sc_class_unique_sc",
+    "norm_formula_sc",
+    "chemical_composition_sc",
+    "num_elements_sc",
+    "origin_sc",
+    "old_formula_sc",
+    "database_id_2",
+    "original_formula_2",
+    "chemical_composition_2",
+    "norm_formula_2",
+    "spacegroup_2",
+    "crystal_system_2",
+    "lata_2",
+    "latb_2",
+    "latc_2",
+    "cif",
+    "original_cif_2",
+    "material_id_2",
+    "band_gap_2",
+    "band_structure_2",
+    "created_at_2",
+    "density_2",
+    "doi_2",
+    "doi_bibtex_2",
+    "dos_2",
+    "e_above_hull_2",
+    "efermi_2",
+    "encut_2",
+    "energy_2",
+    "energy_per_atom_2",
+    "exp_2",
+    "final_energy_2",
+    "final_energy_per_atom_2",
+    "formation_energy_per_atom_2",
+    "has_2",
+    "has_bandstructure_2",
+    "icsd_ids_2",
+    "is_ordered_2",
+    "last_updated_2",
+    "magnetic_type_2",
+    "nsites_2",
+    "ntask_ids_2",
+    "original_task_id_2",
+    "oxide_type_2",
+    "pretty_formula_2",
+    "pseudo_potential_2",
+    "reduced_cell_formula_2",
+    "run_type_2",
+    "task_id_2",
+    "task_ids_2",
+    "total_magnetization_2",
+    "unit_cell_formula_2",
+    "cell_volume_2",
+    "warnings_2",
+    "ordering_2",
+    "is_magnetic_2",
+    "exchange_symmetry_2",
+    "num_unique_magnetic_sites_2",
+    "magmoms_2",
+    "total_magnetization_normalized_vol_2",
+    "total_magnetization_normalized_formula_units_2",
+    "num_magnetic_sites_2",
+    "true_total_magnetization_2",
+    "origin_2",
+    "cif_before_synthetic_doping",
+    "synth_doped",
+    "Reason for exclusion",
+    "graph",
+    "crystal_temp_2",
+    "no_crystal_temp_given_2",
+    "point_group_2",
+    "cubic",
+    "hexagonal",
+    "monoclinic",
+    "orthorhombic",
+    "tetragonal",
+    "triclinic",
+    "trigonal",
+    "primitive",
+    "base-centered",
+    "body-centered",
+    "face-centered",
+    "weight",
+    "cif_exists"
+  ]
+}