{ "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" ] } }