Datasets:
colabfit
/
OMol25_validation

Dataset card Data Studio Files
xet
Community
property_id
string
property_hash
string
last_modified
timestamp[us]
dataset_id
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multiplicity
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software
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method
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energy
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cauchy_stress
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energy_above_hull
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configuration_id
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configuration_hash
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structure_hash
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cell
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chemical_formula_hill
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chemical_formula_reduced
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chemical_formula_anonymous
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elements
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atomic_numbers
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nelements
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names
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configuration_metadata
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2025-06-18T14:10:27
DS_lcjsp7ctc1hy_0
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data/MD/1444/MD_8946398649745202609161444.json
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{"basis_set": "def2-TZVPD", "charge": 2, "composition": "B2C6Cd1F3H10N1O8S1", "data_id": "elytes", "homo_energy": [-16.693505041298696], "homo_lumo_gap": [2.933741161445107], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [93.999988322301, 93.999988322301, 187.999976644602], "lowdin_charges": [-0.014954, -0.172885, 0.138498, -0.474911, 0.220356, -0.139539, -0.630702, 0.161177, 0.154661, 0.067424, -0.466516, 0.317037, 0.129684, -0.256175, 0.815933, -0.235846, -0.206547, -0.622649, 0.132006, 0.161125, 0.189472, 0.095393, 0.097509, 0.101393, 0.11798, 0.138374, 0.135606, 0.049848, 0.125166, 0.150629, 0.140589, 1.580862], "mulliken_charges": [-1.232543, 0.659178, -0.451559, 0.587923, -0.444668, -0.173229, 0.614544, -0.433429, -0.36316, -0.441309, 0.4884, -0.270626, -0.274105, 0.369524, 1.406811, -0.704323, -0.602924, 0.677504, -0.17637, -0.194374, -0.17295, 0.337503, 0.320435, 0.32493, -0.246334, 0.208777, 0.367985, -0.010279, 0.252198, 0.389664, 0.059909, 1.126897], "n_basis": 949, "n_scf_steps": 26, "nbo_charges": [-0.63358, -0.10328, -0.62829, 1.24007, -0.86055, -0.42615, 1.029, -1.14919, -0.83418, -0.48244, 0.95882, -0.41229, -0.42064, -0.12909, 1.99184, -0.85138, -0.81262, 0.7759, -0.32337, -0.27072, -0.25293, 0.2429, 0.24538, 0.25241, 0.21466, 0.20797, 0.51173, 0.37125, 0.451, 0.53287, 0.18745, 1.37743], "nl_energy": 19.60134907147972, "num_atoms": 32, "num_ecp_electrons": 28, "num_electrons": 188, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/cyclic_carbonate_mol606_dimer1_2_1/step2/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "8946398649745202609161444546763555523398521020228022325650707315380584124289642993763321981465120505723336175490847488679089614420110034539336990423862885", "id": "MD_8946398649745202609161444"}
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2025-06-18T14:10:44
DS_lcjsp7ctc1hy_0
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C37H45ClN12O6S2
C37ClH45N12O6S2
A45B37C12D6E2F
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data/MD/2028/MD_8986636734225079201082028.json
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C37Cl1H45N12O6S2", "data_id": "biomolecules", "homo_energy": [-8.112748206532801], "homo_lumo_gap": [7.175207112449253], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [224.000076102709, 224.000076102709, 448.000152205419], "lowdin_charges": [-0.002083, -0.512307, 0.012465, 0.090053, 0.092097, 0.07729, 0.105697, -0.216745, -0.46216, 0.063997, -0.135151, -0.190278, -0.0283, -0.098746, 0.079199, -0.247618, -0.019965, -0.031386, -0.112433, -0.077103, 0.142209, 0.15838, 0.118326, 0.111111, 0.144447, 0.151078, 0.092893, 0.110178, 0.099872, 0.101812, 0.122097, 0.040571, -0.041753, 0.075709, 0.086957, 0.075681, 0.004458, -0.485281, 0.03114, 0.071437, 0.071813, 0.063767, 0.097758, -0.294339, -0.428966, 0.025191, -0.529226, 0.768901, 0.14888, 0.132206, 0.081368, 0.071792, -0.151766, 0.097837, -0.029106, -0.385872, 0.003504, 0.129206, 0.136549, 0.107068, 0.009264, -0.185699, -0.423051, 0.035228, -0.134009, -0.143921, -0.177996, 0.147759, 0.117283, 0.128606, 0.114551, 0.116629, 0.10125, 0.079156, 0.139356, 0.031003, -0.077356, 0.088298, 0.091334, 0.085402, -0.202578, -0.037962, -0.692362, 0.761895, 0.110068, -0.238261, 0.02959, 0.162581, -0.148154, 0.086193, 0.028403, -0.153764, -0.415557, -0.332296, 0.991346, -0.443832, 0.062838, 0.114838, 0.111284, 0.103192, 0.124071, 0.063096, 0.057874], "mulliken_charges": [-1.113126, 0.791507, -0.666947, 0.322034, 0.263966, 0.337008, -0.12868, 0.339662, -0.036136, -0.680628, -1.983404, 1.102787, -0.489672, 0.555658, -0.054398, -0.422838, 0.18861, -0.891436, -0.988489, -0.554414, 0.294695, 0.292283, 0.476866, 0.488181, 0.457885, 0.220744, 0.389576, 0.410787, 0.384015, 0.462715, 0.314207, -0.113495, -0.995019, 0.348794, 0.309167, 0.345067, -1.077549, 0.590689, -0.634023, 0.284087, 0.289581, 0.330101, -0.193403, 0.245395, 0.218645, -0.73599, -0.912869, -0.182828, 0.284823, 0.326617, 0.407737, 0.394512, 0.090069, 0.047323, -1.010498, 0.839616, -0.74772, 0.328005, 0.280244, 0.405607, 0.32145, 0.205409, -0.072212, -0.699436, -1.203851, -0.935923, -0.821348, 0.519205, 0.378571, 0.399459, 0.41711, 0.338101, 0.566774, 0.449143, 0.283641, -0.037395, -0.979301, 0.319013, 0.323018, 0.365793, 0.332812, -0.38708, 0.316315, -0.116895, -0.495765, -0.122318, 0.003234, -0.427153, -0.116078, -0.266904, 0.029815, -0.222298, 0.330246, -0.425695, -0.074935, -0.213274, -0.632257, 0.468878, 0.516705, 0.441777, 0.16458, 0.475288, 0.438078], "n_basis": 2596, "n_scf_steps": 16, "nl_energy": 45.726415772757264, "num_atoms": 103, "num_ecp_electrons": 0, "num_electrons": 448, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_300K/4pzr_ABS01_state0_-2_1_ZINC000768380618_ligstate0_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "898663673422507920108202834456009879150455120307291218110002622309317849562049194701387768741011381352781293577607431976323653874410686138153793474671870", "id": "MD_8986636734225079201082028"}
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2025-06-18T14:10:36
DS_lcjsp7ctc1hy_0
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2025-06-18T14:10:32
DS_lcjsp7ctc1hy_0
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ORCA
ωB97M-V
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PO_1001807579683759543067054
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2025-06-18T14:10:37
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-108,554.243976
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C45H62N12O21
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data/MD/0109/MD_1272430451827144785190109.json
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null
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PO_1001858018239343904691311
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2025-06-18T14:10:42
DS_lcjsp7ctc1hy_0
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data/MD/5352/MD_3132025666250438351475352.json
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{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C29H51N2O7S1", "data_id": "elytes", "homo_energy": [-11.812381039019748], "homo_lumo_gap": [7.866784488258546], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [154.999895186155, 154.999895186155, 309.999790372309], "lowdin_charges": [-0.097652, -0.234933, -0.2097, -0.197036, -0.180456, -0.198368, -0.190907, -0.197837, -0.179689, -0.167314, -0.215036, -0.185639, -0.209107, -0.16895, -0.087669, -0.165271, 0.106597, -0.022194, -0.498194, 0.199869, 0.133513, -0.090054, -0.093079, -0.1875, -0.096718, -0.210213, -0.056937, -0.494344, 0.026001, 0.1425, 0.059948, 0.175936, 0.070972, 0.065231, 0.06681, 0.100648, 0.090613, 0.09957, 0.095652, 0.088935, 0.10523, 0.095797, 0.057325, 0.101191, 0.077097, 0.10626, 0.111901, 0.111593, 0.093968, 0.106238, 0.081267, 0.100934, 0.096487, 0.099356, 0.076678, 0.124024, 0.102758, 0.122498, 0.093758, 0.087587, 0.127758, 0.124303, 0.133903, 0.14485, 0.144605, 0.129193, 0.131802, 0.131672, 0.124557, 0.119299, 0.116707, 0.039982, 0.080941, 0.073579, 0.093738, 0.074329, 0.090777, 0.13962, 0.127893, -0.145884, -0.142899, -0.193624, 0.572085, -0.21219, -0.237223, -0.183395, 0.135824, 0.139778, 0.139744, 0.13833], "mulliken_charges": [-1.344804, -0.243215, -0.964002, -0.997166, 3.942805, -0.953436, -1.697358, -1.220543, 0.202018, -1.523302, 0.109756, -1.47372, -0.261841, -0.478717, -1.29338, 0.64439, -0.806162, 0.397114, -0.222971, -0.468771, -0.441338, 0.205559, -0.429593, -1.856935, 0.767458, -0.729284, -0.888582, 0.175904, -1.091151, -0.514805, -0.522136, 0.59748, 0.313305, 0.358643, 0.35548, 0.466044, 0.063202, 0.63267, 0.225817, 0.267685, 0.601713, -0.211138, -2.684525, 0.922654, 0.137685, 0.483131, 0.4122, 0.522369, 0.390264, 0.599609, -0.30023, 0.277772, 0.787456, 0.915018, -0.133735, 0.483535, 0.416656, 0.372343, 0.109947, 0.011893, 0.639758, 0.383517, 0.397354, 0.556488, 0.383551, 0.42595, 0.620193, 0.578072, 0.661369, 0.355624, 0.547929, 0.048996, 0.445769, 0.338517, 0.362476, 0.102522, 0.396277, 1.111535, -0.683776, -0.403594, -0.349583, -0.272237, 1.116908, -0.585548, -0.518554, -0.308619, 0.283274, 0.326872, 0.322448, 0.299777], "n_basis": 1932, "n_scf_steps": 15, "nl_energy": 31.14174856230055, "num_atoms": 90, "num_ecp_electrons": 0, "num_electrons": 310, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/pyridine_ester_mol1259_dimer0_1_1/step4/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "3132025666250438351475352188646137959687757378128792946179666725272274397079056241928262994590584631563666262124054579057068748530833085198052534251469981", "id": "MD_3132025666250438351475352"}
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2025-06-18T14:10:41
DS_lcjsp7ctc1hy_0
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C18H48F2N2O9
C18F2H48N2O9
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data/MD/4097/MD_1135207175664393461344097.json
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2025-06-18T14:10:40
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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"s_squared_dev": 0.0, "source": "5A_elytes/641_O2V+_5_group_73_shell_130_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "2599570298921477032904359696009459432642944575744120360374536649623886764510071844038129842930652214031945076291802544754958647144812128509094440977480656", "id": "MD_2599570298921477032904359"}
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2025-06-18T14:10:43
DS_lcjsp7ctc1hy_0
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C29H22N8O1", "data_id": "orbnet_denali", "homo_energy": [-8.502905059350178], "homo_lumo_gap": [8.341568751611705], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [130.000054241296, 130.000054241296, 260.000108482592], "lowdin_charges": [0.14164, -0.468675, 0.127536, 0.033797, -0.154655, -0.030363, -0.056854, -0.000948, -0.037713, 0.166964, -0.014939, -0.150889, 0.06692, -0.090991, -0.14851, 0.058863, -0.060446, -0.221622, -0.131276, -0.429993, 0.094145, 0.127367, -0.004788, -0.193879, -0.153572, 0.003414, 0.027989, 0.004176, 0.120094, -0.009834, -0.01485, -0.123612, -0.235851, -0.092913, -0.02171, -0.25285, -0.096274, -0.176882, 0.070008, 0.100193, 0.158708, 0.042433, 0.112581, 0.11182, 0.111206, 0.103882, 0.10282, 0.115427, 0.111398, 0.120614, 0.119243, 0.11187, 0.113022, 0.099896, 0.126394, 0.101061, 0.103808, 0.121441, 0.123746, 0.120416], "mulliken_charges": [-0.044673, 0.301247, -0.340103, 0.333846, 0.780788, -1.011803, -0.964955, -0.662671, 1.133454, -1.44024, -0.346239, 0.587837, -1.445199, -0.225772, -0.254214, -0.677035, -0.483363, 0.60517, 1.048689, -0.359977, -0.64335, -0.88969, -0.53543, -0.114703, 0.544289, -0.55302, 0.188524, -0.587029, -0.751228, -0.604204, -0.729669, -0.071104, 0.153015, -0.782033, -0.381742, 0.561189, -0.384108, -0.414176, 0.16894, 0.299355, 0.289307, 0.253081, 0.374676, 0.46964, 0.42745, 0.363156, 0.374345, 0.488046, 0.333338, 0.433313, 0.646135, 0.436284, 0.310482, 0.371486, 0.425532, 0.372939, 0.529528, 0.583677, 0.542975, 0.965993], "n_basis": 1607, "n_scf_steps": 14, "nbo_charges": [-0.61437, 0.41625, -0.8119, -0.23478, -0.09769, -0.18808, -0.19915, -0.21423, -0.18259, -0.25055, -0.13419, -0.12293, -0.26686, 0.05621, 0.03511, -0.41116, -0.25346, 0.12956, 0.04148, 0.64865, -0.57245, -0.69011, -0.22061, 0.14242, 0.1653, -0.21849, -0.39069, -0.22153, -0.44174, -0.16919, -0.1918, 0.22072, 0.06507, -0.19715, -0.26963, 0.11678, -0.23084, 0.2297, 0.37826, 0.40244, 0.41453, 0.34135, 0.22176, 0.22603, 0.23305, 0.19545, 0.22071, 0.24561, 0.19051, 0.24353, 0.23314, 0.22671, 0.22395, 0.21527, 0.2033, 0.21394, 0.22116, 0.22797, 0.23221, 0.21806], "nl_energy": 25.832211333036835, "num_atoms": 60, "num_ecp_electrons": 0, "num_electrons": 260, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "orbnet_denali/orbnet_CHEMBL183002_conformers_456aaebba6dbe32a05ed3d4dcc97708487a08224ac01a617288f1a1bd692f992_2108483_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "1299972415519783647799791486691489599770058703209067718850888149524592475750681387040797811178351173312180717597942359148884103306144976131819136162841355", "id": "MD_1299972415519783647799791"}
PO_1001818045173227222927500
10018180451732272229275002041419683630045073092170169640080017124262544890033717308451057199709620124810940071082347435869509832115879837998407368601152748
2025-06-18T14:10:44
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-150,338.446349
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or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "11761894754542387360804309339752794326929748251334948535266771577350274973789416414536712794139298558609719271106015025034606619168190038259727570233896805", "id": "MD_1176189475454238736080430"}
PO_1001848798700278596599618
10018487987002785965996183491448123352323009281952624606611897841298414900505450589476174084848944153052910578719400866648134317747973476066742342198982128
2025-06-18T14:10:50
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-145,082.730225
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2025-06-18T14:05:23
DS_lcjsp7ctc1hy_0
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PO_1001823456581006493931766
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2025-06-18T14:05:41
DS_lcjsp7ctc1hy_0
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ORCA
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data/MD/1771/MD_7543580557080694131401771.json
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2025-06-18T14:05:49
DS_lcjsp7ctc1hy_0
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ORCA
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data/MD/8132/MD_1053346994917515745138132.json
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"ml_protein_interface/protein_interface_md_eqv2_bio_1zab_ifaceB96_-1_1_1885/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "1053346994917515745138132810105771449776534749977174578483038541398103973441305979171416151574506038018692448744284104055795685541948928909412127425905172", "id": "MD_1053346994917515745138132"}
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2025-06-18T14:05:41
DS_lcjsp7ctc1hy_0
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ORCA
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ClHO3PS
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2025-06-18T14:05:43
DS_lcjsp7ctc1hy_0
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2025-06-18T14:05:33
DS_lcjsp7ctc1hy_0
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ORCA
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{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C40H66N19O12S2", "data_id": "biomolecules", "homo_energy": [-8.983322079610383], "homo_lumo_gap": [6.095921908564775], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [283.000036710548, 283.000036710548, 566.000073421096], "lowdin_charges": [0.023811, -0.58297, 0.052483, 0.080429, 0.085187, 0.068905, 0.105796, -0.204265, -0.449923, 0.072406, -0.098432, -0.140545, -0.179572, 0.116451, -0.423507, 0.218335, 0.210929, 0.163823, 0.149719, 0.114696, 0.10248, 0.101079, 0.106176, 0.114991, 0.122442, 0.112274, 0.083143, 0.081675, 0.104192, 0.104313, 0.116079, 0.038115, -0.074849, 0.078969, 0.082282, 0.091011, 0.020445, -0.586259, 0.107047, 0.087616, 0.088002, 0.071084, 0.08186, -0.178223, -0.380046, 0.014038, -0.102739, -0.132567, -0.137391, 0.098405, -0.361438, 0.20987, 0.18172, 0.123677, 0.155847, 0.117278, 0.09215, 0.103742, 0.107282, 0.121352, 0.125283, 0.158835, 0.11897, 0.132026, 0.128201, 0.125716, 0.114712, -0.204796, -0.43175, 0.058455, 0.01362, -0.714221, -0.067822, -0.012416, 0.125306, 0.163142, 0.115045, 0.106189, 0.081274, -0.003201, -0.511018, 0.064354, 0.115708, 0.133578, 0.129186, 0.074707, -0.156845, -0.447136, 0.097095, -0.196601, -0.172706, -0.172787, 0.094953, -0.362936, 0.216094, 0.209214, 0.09378, 0.158651, 0.123969, 0.125851, 0.118613, 0.134592, 0.130208, 0.132575, 0.112796, 0.101297, 0.115379, 0.06823, 0.086878, 0.144579, 0.03503, -0.071368, 0.086217, 0.080766, 0.084663, 0.051232, 0.094793, 0.095615, -0.516515, -0.450124, 0.048674, 0.035594, -1.16989, 0.670104, 0.987147, 0.161664, -0.047213, -0.024854, -0.080986, -0.061405, -0.034316, -0.186435, -0.083435, -0.575262, -0.07679, 0.107758, 0.092196, 0.100542, 0.100887], "mulliken_charges": [-1.206993, 0.626741, -0.61976, 0.315745, 0.315271, 0.347748, -0.098733, 0.081943, 0.313236, -0.638552, -1.145094, -0.934446, -0.912775, 0.119294, 0.746621, -0.006577, -0.251739, 0.279615, 0.390148, 0.454137, 0.407495, 0.474461, 0.377408, 0.502559, 0.452375, 0.225601, -0.003331, 0.103862, 0.113673, 0.205468, 0.166895, -0.086318, -0.942858, 0.343276, 0.349199, 0.30782, -1.059246, 0.654908, -0.550892, 0.359652, 0.264199, 0.308638, -0.268735, 0.255471, 0.121688, -0.748239, -1.506654, 0.051778, -1.41235, -0.12082, 0.815887, -0.347481, -0.437315, 0.197302, 0.456568, 0.544315, 0.556501, 0.066605, 0.6008, 0.430552, 0.423346, 0.276359, 0.210639, 0.241312, 0.186737, 0.189219, -0.008127, 0.032259, 0.417903, -0.921458, -0.972217, 0.790525, -0.918628, -0.858495, 0.211068, 0.389278, 0.273363, 0.49671, -0.054621, -0.735656, 0.631993, -0.693311, 0.27389, 0.444231, 0.263867, -0.04242, -0.193358, 0.247383, -0.622675, -0.592016, -0.726603, -0.902942, 0.283154, 0.638404, -0.237714, 0.110387, 0.125772, 0.321369, 0.471025, 0.293381, 0.154295, 0.466099, 0.469806, 0.454374, -0.232367, 0.111512, 0.220054, 0.120367, 0.08542, 0.303636, -0.117208, -1.090939, 0.37062, 0.340512, 0.344137, 0.29846, 0.25148, -0.780633, 0.187956, 0.526393, -0.679546, -0.005673, 0.220122, -0.295189, -0.07854, 0.261744, 0.028671, -0.832946, -0.586683, -0.517158, -0.392354, 0.568583, -0.951199, 0.879983, -0.863444, 0.475864, 0.38801, 0.3989, 0.326996], "n_basis": 3349, "n_scf_steps": 14, "nl_energy": 57.57970818177641, "num_atoms": 139, "num_ecp_electrons": 0, "num_electrons": 566, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_400K/3gz8_ABS02_state0_BBS02_state0_0_1_ZINC000245239520_ligstate1_1_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "10330856594313260112505030376154063246346656161729633438678412796418486177745270836285852387486328853294560757228253180565400611416675237356695916412634222", "id": "MD_1033085659431326011250503"}
PO_1001875280474834837276618
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2025-06-18T14:10:59
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-154,743.909494
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C46H71N18O25P3
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data/MD/9548/MD_4643136078332696637569548.json
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PO_1001809087171917001297464
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2025-06-18T14:11:03
DS_lcjsp7ctc1hy_0
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ORCA
ωB97M-V
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C38F4H52O28S1", "data_id": "elytes", "homo_energy": [-9.413452458497556], "homo_lumo_gap": [9.217122308331746], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [277.999920848867, 277.999920848867, 555.999841697735], "lowdin_charges": [-0.114303, -0.356731, 0.142036, -0.521701, 0.112635, 0.129589, 0.14733, 0.106287, 0.158997, 0.176989, -0.029912, -0.323696, 0.137494, -0.536584, 0.128687, 0.094958, 0.080377, 0.122575, 0.107865, 0.132268, -0.118135, -0.270834, 0.144815, -0.468191, 0.141259, 0.028573, 0.076707, 0.129116, 0.111847, 0.156781, -0.047149, -0.341297, 0.188106, -0.539524, 0.149901, 0.033238, 0.120425, 0.113034, 0.140918, 0.178463, 0.087133, -0.502109, 0.040647, -0.13825, -0.16704, -0.075636, 0.131871, 0.123584, 0.125361, 0.096688, 0.151265, 0.120783, 0.077825, -0.450563, 0.012781, -0.120183, -0.161624, -0.066816, 0.123014, 0.100637, 0.131726, 0.087452, 0.129832, 0.102198, 0.099618, -0.498358, 0.022918, -0.173851, -0.111531, -0.034641, 0.118075, 0.118349, 0.113047, 0.097439, 0.137124, 0.128478, 0.080963, -0.386042, 0.020855, -0.212648, -0.134083, -0.068742, 0.131702, 0.131467, 0.116085, 0.098109, 0.121363, 0.099638, 0.042151, -0.403142, 0.032594, -0.144233, -0.163525, -0.050591, 0.114749, 0.122683, 0.127125, 0.125846, 0.13483, 0.135593, 0.139686, -0.422383, 0.006207, -0.140136, -0.150824, -0.073412, 0.129255, 0.121489, 0.097574, 0.091049, 0.106855, 0.131761, -0.181646, -0.141168, -0.188344, 0.722796, -0.220703, -0.220387, -0.187674, 0.142261, 0.108456, 0.127119, 0.128963], "mulliken_charges": [0.320914, 0.275558, -0.207239, 0.661318, -0.544364, -0.321845, -0.318342, -0.484507, 0.530704, 0.183181, 1.898097, 1.484712, 0.557928, -0.445219, -0.647688, 0.165717, 0.460207, -0.336493, -1.522077, -1.442842, -0.065111, 0.520742, -0.389744, 0.461421, -0.604379, -0.248543, -0.277478, 0.357496, -0.234657, 0.394023, -0.64759, 0.161858, -0.398671, -0.181407, -0.273587, 0.798044, -0.31833, 0.288059, 0.407726, 0.377071, -0.653158, 0.241289, -0.376937, -0.337905, 1.046974, -0.150915, 0.327439, 0.064603, 0.533839, -1.116919, 0.386486, 0.114943, -0.678587, 0.25218, -0.434424, 0.926981, 0.730153, 0.089637, 0.157059, -0.849437, 0.493431, -0.99049, 0.496042, -0.233403, -0.555254, -0.000962, 0.018258, 0.457268, -0.959915, -0.143686, 0.243644, -0.281099, 0.413203, 0.2646, 0.453825, 0.089313, -0.649505, 0.531183, -0.386002, -0.541352, -0.493235, 1.189476, 0.266618, 0.38946, 0.439066, 0.028895, 0.049009, -0.818702, -0.666782, 0.401419, -0.019208, 0.168798, -0.887593, -0.597047, -0.008515, 0.127614, 0.419515, 0.279101, 0.311826, 0.347067, -0.570695, 0.271348, -0.422427, -0.427952, 1.294821, 0.365522, 0.255519, 0.268677, -0.714602, -0.159417, -0.472613, 0.177979, 0.20256, -0.340306, -0.395246, 0.571175, -0.034997, -0.682399, -0.193134, 0.464801, -0.340346, 0.213373, 0.354521], "n_basis": 3200, "n_scf_steps": 9, "nl_energy": 56.755733886450685, "num_atoms": 123, "num_ecp_electrons": 0, "num_electrons": 556, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ml_elytes/elytes_md_eqv2_electro_2972_C3FH3O3_3_group_50_shell_0_0_1_0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "5657839778923933607118537671302096140193890939952378897969884147458183040432434159143018298521087108113302881327316180825364266228128660363627456600729380", "id": "MD_5657839778923933607118537"}
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2025-06-18T14:11:06
DS_lcjsp7ctc1hy_0
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ωB97M-V
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C16H18N2O5Ru
C16H18N2O5Ru
A18B16C5D2E
[ "C", "H", "N", "O", "Ru" ]
[ 0.38095238095238093, 0.42857142857142855, 0.047619047619047616, 0.11904761904761904, 0.023809523809523808 ]
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42
5
0
[ 0, 0, 0 ]
[ "OMol25_validation_data0076_26516" ]
null
data/MD/9836/MD_9466716903662314323299836.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 3, "composition": "C16H18N2O5Ru1", "data_id": "metal_complexes", "homo_energy": [-16.39676487670297, -18.682847839382113], "homo_lumo_gap": [5.671424286584646, 3.7875528207316775], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [92.99994914268, 87.999966748386, 180.999915891066], "lowdin_charges": [0.955579, -0.160465, 0.196156, -0.288671, 0.153198, -0.157001, 0.174852, -0.16691, 0.202395, 0.234888, 0.127557, 0.125651, 0.252103, 0.121206, 0.121844, -0.00486, -0.140211, 0.092705, -0.142429, -0.013467, -0.291011, 0.160002, -0.038022, 0.031326, 0.024073, -0.091364, -0.085961, -0.072873, 0.108069, 0.118958, 0.084914, 0.14055, 0.170748, 0.137621, 0.152, 0.082381, 0.119552, 0.105807, 0.103534, 0.140638, 0.110946, 0.103991], "lowdin_spins": [1.884448, 0.161408, 0.132107, 0.06705, 0.012875, 0.176339, 0.098109, 0.145248, 0.048892, 0.448445, 0.017594, 0.015795, 0.467789, 0.018955, 0.018697, 0.063888, 0.076994, 0.46912, 0.055489, 0.052441, 0.018794, 0.226099, 0.005556, 0.002196, 0.011006, 0.010835, 0.178858, 0.043061, 0.001064, 0.002875, 0.001316, 0.002229, 0.029219, 0.009496, 0.008149, 3e-05, 0.00434, 0.000594, 0.000351, 0.001375, 0.000524, 0.010346], "mulliken_charges": [0.126674, 0.32114, -0.142699, 0.28339, -0.252961, 0.398897, -0.192727, 0.37703, -0.176425, -0.15457, 0.347816, 0.327229, -0.235187, 0.345317, 0.352604, -1.166469, -0.418368, 0.360037, -0.883058, -0.990264, 0.518893, -0.522197, 0.212953, 0.033927, -1.275597, -0.289745, -0.085778, -0.086344, 0.345615, 0.390561, 0.360671, 0.473616, 0.372057, 0.51959, 0.452481, 0.379806, 0.360472, 0.406027, 0.427696, 0.45579, 0.459152, 0.462949], "mulliken_spins": [2.600947, -0.082987, 0.141778, -0.034279, 0.00867, 0.035432, 0.095433, 0.102308, 0.034186, 0.378813, 0.048806, 0.039844, 0.407475, 0.060611, 0.052961, 0.111402, -0.006777, 0.585398, -0.015144, 0.090897, -0.045783, 0.274244, -0.0372, -0.001342, 0.023283, -0.006226, 0.078187, -0.0215, -0.00198, -0.003084, 0.000989, 0.001879, 0.039828, 0.013097, 0.008252, -0.000272, -0.000474, -0.001741, 0.002381, -7.4e-05, 0.008181, 0.013584], "n_basis": 1068, "n_scf_steps": 225, "nbo_charges": [0.35606, 0.45012, -0.30386, 0.48895, -0.37602, 0.48541, -0.3645, 0.50274, -0.37855, 0.02631, 0.23532, 0.23279, 0.02257, 0.23662, 0.2335, -0.59921, -0.25999, -0.0416, -0.25764, -0.61218, 0.62825, -0.41108, -0.19591, -0.08469, -0.21388, 0.0668, -0.52505, 0.10887, 0.23986, 0.27907, 0.24638, 0.24775, 0.28378, 0.24685, 0.27093, 0.21583, 0.28351, 0.25207, 0.24369, 0.27715, 0.21811, 0.24485], "nbo_spins": [1.86652, 0.09464, 0.14793, 0.15056, -0.00097, 0.19906, 0.09544, 0.20312, 0.04098, 0.50991, -0.01234, -0.01512, 0.53704, -0.01527, -0.01546, 0.07581, 0.01548, 0.63051, -0.00637, 0.06413, -0.11562, 0.27648, 0.0192, -0.00146, 0.01433, -0.01159, 0.15891, 0.0136, -0.00061, 0.001, -0.00235, 0.00168, 0.0454, 0.01356, 0.01169, -0.00225, 0.00362, -0.00214, 0.00014, 0.00125, 0.00362, 0.00593], "nl_energy": 18.585490904041652, "num_atoms": 42, "num_ecp_electrons": 28, "num_electrons": 181, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 8.788116, "s_squared_dev": 0.038116, "source": "tm_react/MOR12_Ru3_Charge3_UHF5_swaplig_0_newlig_CCNCCCOc1cccnc111_rev_step9_3_6/orca.tar.zst", "spin": 6, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "your system is open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "9466716903662314323299836638755100958201998318344548797795822046019292940444234512131441927024058520055451506849816961210970470583602977563107854804379060", "id": "MD_9466716903662314323299836"}
PO_1001876088714833048005864
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2025-06-18T14:15:51
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-100,971.20061
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C40H61N10O16S
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data/MD/7581/MD_1781105386535941226447581.json
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{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C40H61N10O16S1", "data_id": "biomolecules", "homo_energy": [-6.118262456490779], "homo_lumo_gap": [6.348552416414999], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [258.00003942797, 258.00003942797, 516.000078855941], "lowdin_charges": [-0.00245, -0.519896, 0.013901, 0.07896, 0.068114, 0.082178, 0.106969, -0.216893, -0.480727, 0.097511, -0.091718, -0.394315, -0.039798, -0.090772, 0.113281, 0.154332, 0.127983, 0.120766, 0.098829, 0.072848, 0.075141, 0.064266, 0.070282, 0.073264, 0.081564, 0.096883, -0.065506, -0.48216, 0.056455, 0.106957, 0.132424, 0.125322, 0.128439, -0.184957, -0.481838, 0.048545, -0.014208, -0.680681, -0.077863, -0.056974, 0.13012, 0.14831, 0.100928, 0.102814, 0.081654, -0.009996, -0.483106, 0.090583, 0.102942, 0.130869, 0.131189, 0.050486, -0.048031, -0.404917, 0.009653, 0.088116, 0.137489, 0.132373, 0.134483, -0.272763, -0.354899, 0.010024, -0.012032, 0.139537, 0.115143, 0.082534, 0.067012, 0.081094, 0.144273, -0.175716, -0.410663, 0.011802, -0.069529, -0.66462, -0.116427, -0.083532, 0.119508, 0.147993, 0.12816, 0.115678, 0.069957, 0.030926, -0.057477, 0.077966, 0.074765, 0.075633, -0.058153, -0.474767, -0.15396, -0.432913, -0.035978, -0.015409, -0.09019, -0.23708, 0.1357, -0.334876, 0.08843, -0.062272, -0.131687, -0.323085, 0.075777, -0.042896, -0.047518, 1.121505, -0.61609, 0.200885, 0.209965, 0.080165, 0.081473, 0.12717, 0.117937, 0.120722, 0.124765, 0.090479, 0.079286, 0.085168, 0.093309, 0.077985, 0.094425, 0.157584, 0.075589, 0.079924, 0.052428, 0.101581, 0.098914, 0.083803, 0.092146, 0.094994], "mulliken_charges": [-1.004544, 0.731048, -0.656364, 0.250007, 0.277883, 0.302224, -0.127733, 0.105989, 0.427862, -0.721775, -1.218078, 1.868171, -1.493088, -2.134738, 0.260275, 0.374219, 0.323121, 0.40381, -0.342345, 0.262857, 0.354381, 0.538306, 0.291578, 0.45876, 0.389676, -0.023785, -0.82143, 0.81294, -0.719626, 0.086339, 0.381515, 0.298774, -0.163973, -0.442909, 0.460769, -0.80158, 0.791766, 0.783002, -0.89657, -0.515956, 0.289894, 0.530263, -0.173835, -0.757739, -0.270963, -0.624505, 0.585181, -0.637915, 0.511362, 0.346543, 0.327926, -0.295421, -1.075474, 0.577283, -0.814233, 0.204414, 0.339619, 0.488723, 0.364981, 3.050837, -0.491283, -0.948308, -1.622808, -0.148217, -1.408509, 0.39652, 0.154102, 0.592802, 0.143539, 0.287147, 0.398885, -0.70749, -0.885103, 0.40151, -0.813237, -0.798075, 0.054843, 0.228713, 0.506092, 0.310241, 0.303045, -0.063274, -1.001269, 0.339194, 0.307879, 0.297252, 1.104275, 1.07316, -1.965726, 2.121068, -2.041151, -1.688772, -0.157584, 0.197097, -0.757862, -1.354418, -0.352727, -1.28647, 0.342697, -0.074658, -0.615136, -0.202098, -0.682192, -0.207342, 0.750185, -0.167135, -0.230038, 0.219224, 0.096773, 0.267008, 0.285736, 0.400021, 0.62153, 0.394985, 0.452532, 0.45523, 0.370203, 0.310908, 0.397785, 1.04267, 0.404275, 0.318353, 0.223925, 0.465154, -0.290485, 0.236985, 0.315957, 0.254145], "n_basis": 3085, "n_scf_steps": 15, "nl_energy": 51.852079215434536, "num_atoms": 128, "num_ecp_electrons": 0, "num_electrons": 516, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_300K/2uxz_ABS01_state0_BBS01_state0_-3_1_ZINC000005416821_ligstate1_-1_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "1781105386535941226447581469221274266604717385732027036890701223283678968921748327979796275767960951466414126837705866554163912540636234672440398468809404", "id": "MD_1781105386535941226447581"}
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2025-06-18T14:10:52
DS_lcjsp7ctc1hy_0
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DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "1749390780582873701243368320810191196405615928230998987950882295126215975075088226872970583193629804020715518893129349523213839576095141485812748243901326", "id": "MD_1749390780582873701243368"}
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2025-06-18T14:10:45
DS_lcjsp7ctc1hy_0
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C17H44N5O16
C17H44N5O16
A44B17C16D5
[ "C", "H", "N", "O" ]
[ 0.2073170731707317, 0.5365853658536586, 0.06097560975609756, 0.1951219512195122 ]
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82
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[ "OMol25_validation_data0072_21385" ]
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data/MD/1980/MD_4669264328485026551561980.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C17H44N5O16", "data_id": "biomolecules", "homo_energy": [-6.991992850347187], "homo_lumo_gap": [9.243000336440918], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [155.000091387405, 155.000091387405, 310.000182774809], "lowdin_charges": [0.006964, -0.531398, 0.024798, 0.078444, 0.084589, 0.072875, 0.112401, -0.16519, -0.412505, 0.060125, -0.150497, -0.09697, 0.099613, 0.131849, 0.11036, 0.130245, 0.043108, 0.137652, -0.174738, -0.45392, 0.031673, -0.036323, -0.645032, -0.044181, -0.056772, 0.12299, 0.148247, 0.119294, 0.118231, 0.114924, 0.045519, -0.055655, 0.080967, 0.079537, 0.082614, 0.005451, -0.523234, 0.01711, 0.082109, 0.0638, 0.086491, 0.11451, -0.122219, -0.394712, 0.014041, -0.3417, -0.052846, -0.011071, 0.120317, 0.161656, 0.134079, 0.098765, 0.08418, 0.072774, 0.074523, 0.118881, 0.062497, -0.030297, 0.073575, 0.086244, 0.085848, -0.113985, 0.046709, 0.023453, -0.11557, 0.009129, 0.074773, -0.098589, 0.040115, 0.063702, -0.07733, 0.031813, 0.090387, -0.122378, 0.007632, 0.0036, -0.114169, 0.034317, 0.025255, -0.139171, -0.012794, 0.048493], "mulliken_charges": [-1.534725, 0.589926, -0.572959, 0.416287, 0.346827, 0.340433, 0.373017, 2.145719, -0.457224, -1.000986, -0.825277, -0.165327, 0.282482, -1.229154, -0.147924, 0.471997, 0.08528, 0.994432, 0.372518, -0.111834, -0.728733, -0.61682, 0.384672, -0.822785, -0.958884, 0.080523, 0.338044, 0.363472, 0.47244, 0.049483, -0.028571, -1.092102, 0.413836, 0.314153, 0.316674, -0.830935, 0.862954, -0.704545, 0.304383, 0.10133, 0.273345, 0.080588, -0.079508, 0.007788, -0.766866, -0.08159, -0.645126, -1.180861, -0.117421, 0.433184, 0.56842, 0.360108, 0.547689, 0.102351, 0.314148, 0.258937, 0.003238, -0.881963, 0.266279, 0.33756, 0.321044, -0.723666, 0.295656, 0.440026, -0.742279, 0.524527, 0.28545, -0.735626, 0.549579, 0.331485, -0.713396, 0.344965, 0.279841, -0.731951, 0.379054, 0.324759, -0.751147, 0.392822, 0.516872, -0.691437, 0.426409, 0.284613], "n_basis": 1850, "n_scf_steps": 14, "nl_energy": 31.68671250678273, "num_atoms": 82, "num_ecp_electrons": 0, "num_electrons": 310, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "protein_interface/2ii8_ifaceA52_frame0_-1_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "4669264328485026551561980098214053263464814434724713569467831161022704670705885978729127640655548143498564639985636442587424084380485038448682478232681246", "id": "MD_4669264328485026551561980"}
PO_1001822606256616690196458
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2025-06-18T14:10:44
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-754,028.019153
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A153B63C20D10E9
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data/MD/9125/MD_1173483958626879727389125.json
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"warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "11734839586268797273891252731338880826678185603077238072442669026007795811646636889646271252162857718664623924576183337533027705559181418028808110540189769", "id": "MD_1173483958626879727389125"}
PO_1001848421699822561066797
10018484216998225610667975926424594210085886449227919998293990738121685904452399985572052719521351842201253916009628973764187349808017926002150038590598026
2025-06-18T14:10:56
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-231,942.218179
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PO_1001876008747299600317282
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2025-06-18T14:10:54
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-145,063.70115
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C38H49BrN11O9
BrC38H49N11O9
A49B38C11D9E
[ "Br", "C", "H", "N", "O" ]
[ 0.009259259259259259, 0.35185185185185186, 0.4537037037037037, 0.10185185185185185, 0.08333333333333333 ]
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108
5
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[ "OMol25_validation_data0046_25400" ]
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data/MD/9844/MD_6241004860863932674989844.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": -1, "composition": "Br1C38H49N11O9", "data_id": "biomolecules", "homo_energy": [-4.625935624142432], "homo_lumo_gap": [6.604012908411759], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [231.000064178307, 231.000064178307, 462.000128356614], "lowdin_charges": [0.007597, -0.53308, 0.001262, 0.078015, 0.087883, 0.086333, 0.130383, -0.213697, -0.361004, 0.032848, -0.143428, -0.071345, -0.52726, -0.033932, 0.19231, 0.143348, 0.136072, 0.08795, 0.138044, 0.118688, 0.096651, 0.11387, 0.043328, 0.115801, -0.299231, -0.330775, -0.006148, -0.000571, 0.151218, 0.141387, 0.064437, 0.083064, 0.090847, 0.070051, 0.028653, -0.100487, 0.081135, 0.081268, 0.082002, 0.007844, -0.563544, 0.028208, 0.090053, 0.089779, 0.082611, 0.096509, -0.182261, -0.45681, 0.044323, -0.054779, -0.191692, -0.054147, -0.132984, 0.094444, -0.227035, 0.017368, 0.004341, -0.112655, -0.110882, 0.137729, 0.153408, 0.083163, 0.127481, 0.132325, 0.110202, 0.091995, 0.093902, 0.088855, 0.102456, 0.104827, 0.027244, -0.038998, 0.081011, 0.074731, 0.084205, -0.126588, -0.004002, -0.327165, 0.062057, -0.257134, -0.128432, -0.028316, -0.058011, 0.037206, 0.061702, -0.058532, -0.079699, -0.220104, 0.053094, -0.593424, -0.004591, -0.271333, -0.583159, -0.122139, -0.028221, 0.108371, 0.674589, 0.1427, 0.094417, 0.124247, 0.106378, 0.101247, 0.081464, 0.074535, 0.045154, 0.116493, 0.111841, 0.108642], "mulliken_charges": [-1.261193, 0.751479, -0.737898, 0.298846, 0.334052, 0.302282, 0.060062, -0.198169, -0.382924, -0.758674, 0.187583, -0.71191, 0.08625, -0.714395, -0.246436, 0.416644, 0.748869, -0.894552, 0.793893, 0.480226, 0.486806, 0.220904, 0.381088, 0.245482, 1.460388, -0.462999, -0.844592, -1.486798, 0.284698, -0.204229, -0.070272, 0.58053, 0.490584, 0.21547, 0.225366, -1.089611, 0.334688, 0.325498, 0.317129, -1.415714, 0.973865, -0.660972, 0.317135, 0.366808, 0.350066, 0.00924, 0.72481, -0.055888, -0.707194, 0.034286, 0.107835, -1.275809, 1.711365, 0.139743, -0.568011, -0.498323, -0.590854, -0.737815, -0.927995, 0.015309, 0.187773, -0.779151, 0.540642, 0.457746, 0.409653, 0.478855, 0.560342, 0.35707, 0.489183, 0.140513, -0.05572, -0.993736, 0.307021, 0.34779, 0.303995, -1.196405, -0.226022, 0.434673, -0.794945, 0.569067, 0.638322, -1.059298, 0.191866, -0.60077, 0.200003, -0.518707, -0.409553, -0.500612, -0.506308, 0.286275, -0.766751, 0.956942, -0.395123, -0.398, 0.005584, -0.638603, -0.177629, 0.205889, 0.772584, 0.473642, 0.526054, 0.281059, 0.349901, 0.341248, -0.234027, 0.337892, 0.369403, 0.454322], "n_basis": 2671, "n_scf_steps": 15, "nl_energy": 46.70826001256845, "num_atoms": 108, "num_ecp_electrons": 0, "num_electrons": 462, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_300K/3fty_ABS02_state0_1_1_118102791_ligstate1_-1_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "6241004860863932674989844842687609152652744721247832643666850620795490287212093520664399361056541654490185331311646043309534803851772738671307463819606352", "id": "MD_6241004860863932674989844"}
PO_1001854397773380647062189
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2025-06-18T14:10:51
DS_lcjsp7ctc1hy_0
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ORCA
ωB97M-V
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C39H33N3O12PS
C39H33N3O12PS
A39B33C12D3EF
[ "C", "H", "N", "O", "P", "S" ]
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data/MD/4268/MD_1825731707660692826234268.json
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{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C39H33N3O12P1S1", "data_id": "elytes", "homo_energy": [-11.169811369440339], "homo_lumo_gap": [5.749929135264945], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [207.000015573944, 207.000015573944, 414.000031147887], "lowdin_charges": [0.231558, -0.124454, 0.013978, -0.163184, -0.443735, 0.399941, 0.193133, 0.01948, 0.174504, 0.161715, 0.148055, 0.114033, 0.16043, 0.141249, 0.015629, 0.005152, 0.13329, 0.028748, 0.039194, -0.365121, 0.068665, 0.023069, -0.031683, -0.382561, 0.076162, 0.125398, 0.132655, 0.124584, -0.017865, 0.032142, 0.040195, -0.353593, 0.101777, 0.044812, 0.012353, -0.380804, 0.051824, 0.121806, 0.093859, 0.130876, 0.07077, 0.028326, 0.028397, -0.379582, 0.10939, 0.026718, 0.019566, -0.368729, 0.095956, 0.125365, 0.1266, 0.12249, 0.095916, 0.01984, 0.021311, -0.386417, 0.096881, 0.029302, 0.024741, -0.37561, 0.093538, 0.12156, 0.122863, 0.122352, 0.066648, 0.025664, 0.020509, -0.382284, 0.084399, 0.019366, 0.033343, -0.378623, 0.108182, 0.125149, 0.122788, 0.077484, 0.121482, 0.032087, 0.024248, -0.357822, 0.06054, 0.027185, 0.033625, -0.374179, 0.119857, 0.127477, 0.122004, 0.123445, 0.128616], "mulliken_charges": [-0.249907, 0.362735, -0.425148, -0.511239, -0.197459, 0.202141, -0.309676, -0.421924, 0.300901, 0.290534, 0.408639, 0.249982, 0.424278, 0.344678, 0.144432, 0.154114, 0.304347, -0.473092, -0.259046, 0.440023, -0.706552, -0.166786, 0.187566, 0.278068, -0.61959, 0.434626, 0.474784, 0.46645, -0.177976, -0.602271, -0.411394, 0.271396, -0.572781, -0.397093, -0.208446, 0.636074, -0.620608, 0.459746, 0.553112, 0.510991, 0.45025, -0.374374, -0.400195, 0.337614, -0.543698, -0.379435, -0.240719, 0.418175, -0.50137, 0.425343, 0.408835, 0.414506, 0.463116, -0.403868, -0.407202, 0.294232, -0.550319, -0.437452, -0.224915, 0.360606, -0.562655, 0.418527, 0.410681, 0.432171, 0.675008, -0.401339, -0.413231, 0.411046, -0.57551, -0.001789, -0.242507, 0.28292, -0.536312, 0.418888, 0.415496, 0.163421, 0.472436, -0.369117, -0.387547, 0.457347, -0.491985, -0.311349, -0.395177, 0.309854, -0.526814, 0.399749, 0.405313, 0.452127, 0.412592], "n_basis": 2420, "n_scf_steps": 15, "nl_energy": 43.176796867079446, "num_atoms": 89, "num_ecp_electrons": 0, "num_electrons": 414, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/imidazolidine_mol651_solv7_1_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "182573170766069282623426895547360833501769637659510134848683339037802121563415141735685644248413442370213211731797862991836802257921515505862445391523495", "id": "MD_1825731707660692826234268"}
PO_1001874757646881653292936
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2025-06-18T14:10:52
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-141,578.359865
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[ false, false, false ]
C28H25BrMnNP
BrC28H25MnNP
A28B25CDEF
[ "Br", "C", "H", "Mn", "N", "P" ]
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data/MD/2996/MD_4508110323561395263162996.json
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PO_1001810514300912777991757
10018105143009127779917573296541548045490749607598096879476168351841577252972093234416795855576087257636139495723914530478599520377136043689629464596729704
2025-06-18T14:11:05
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-214,016.705768
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C42H89BBrCaCsF2KNNaO13PSi2
BBrC42CaCsF2H89KNNaO13PSi2
A89B42C13D2E2FGHIJKLM
[ "B", "Br", "C", "Ca", "Cs", "F", "H", "K", "N", "Na", "O", "P", "Si" ]
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156
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[ "OMol25_validation_data0045_26102" ]
null
data/MD/6057/MD_4430339832692587307536057.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "B1Br1C42Ca1Cs1F2H89K1N1Na1O13P1Si2", "data_id": "elytes", "homo_energy": [-5.472291363658326], "homo_lumo_gap": [2.2596062840774316], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [305.99963101213, 305.99963101213, 611.999262024261], "lowdin_charges": [-0.100454, -0.263691, -0.228518, -0.200968, -0.183922, -0.18892, -0.140948, -0.341005, -0.152422, -0.672966, -0.129421, 0.55363, -0.115648, -0.226424, -0.36632, -0.126112, -0.252887, -0.033974, -0.114543, -0.145712, -0.124617, -0.288193, -0.117575, -0.074196, -0.071518, -0.144649, -0.010702, -0.722699, -0.440009, -0.035045, 0.495786, -0.198914, -0.092805, -0.101593, 0.06384, 0.073467, 0.075031, 0.107612, 0.105009, 0.08751, 0.12128, 0.106553, 0.108246, 0.09745, 0.103928, 0.106479, 0.109633, 0.126288, 0.074524, 0.099098, 0.120956, 0.128981, 0.033585, 0.048298, 0.054464, 0.088447, 0.124367, 0.031182, 0.090228, 0.110381, 0.113722, 0.073934, 0.095415, 0.094827, 0.134924, 0.098604, 0.062002, 0.120196, 0.073402, 0.128958, 0.081346, 0.075722, 0.028081, 0.143046, 0.087712, 0.131308, 0.088988, 0.034943, -0.070131, 0.085987, 0.08933, -0.759762, 0.708046, 0.928935, -0.243984, 0.183139, -0.189062, -0.184177, -0.257719, 0.223938, -0.176858, -0.180462, -0.18315, 0.049577, 0.037885, -0.145565, 0.023812, 0.020712, 0.011724, 0.025769, 0.020142, 0.022852, 0.018279, 0.006242, 0.019482, 0.024225, 0.024884, 0.01494, 0.006636, -0.010259, 0.03181, -0.064207, -0.29359, -0.145866, -0.267377, -0.077324, 0.087359, 0.057357, 0.070032, 0.10311, 0.107815, 0.108304, 0.123729, 0.062149, 0.07767, 0.082209, -0.13656, -0.262923, -0.29597, 0.041772, 0.13818, 0.125048, 0.12264, 0.127408, 0.356183, 0.03532, -0.298792, -0.055586, -0.080429, -0.059254, -0.057269, -0.019584, 0.072634, 0.104144, 0.065899, 0.107014, 0.114518, 1.571432, -0.131886, -0.533864, -0.286859, 0.0533, 0.051298, 0.053338, 0.085756, 0.078493], "mulliken_charges": [-1.254249, -0.510803, 0.545041, -0.934223, -0.969992, -1.228934, -0.068162, 3.041069, -2.753549, 0.323394, -0.755481, -0.041217, -0.623731, 0.07947, 1.265443, 2.861615, -2.623758, -0.291911, -0.862037, 0.186416, -0.272636, -0.564919, -0.415631, -0.611858, -0.12201, -0.690129, 0.170644, 1.35666, -1.004987, -0.930851, 0.744272, -0.744122, -0.55389, -0.490064, 0.229959, 0.331693, 0.424876, 0.356675, 0.298684, -0.617795, 0.289262, 0.362896, 0.581498, 0.324915, 0.54905, 0.283409, 0.539376, 0.889093, -1.152125, -0.800748, 0.421497, 0.404078, 0.861589, 0.568604, 0.076529, 0.275424, 0.4742, -1.528851, -0.444173, 0.823119, -0.071216, 0.136601, -0.408297, 0.566545, 0.427416, -0.531215, 0.135045, 0.021087, 0.477766, 0.389514, 0.175306, 0.190952, 0.304104, 0.570402, 0.294285, 0.393831, -0.073773, 0.038975, 0.087433, 0.41432, 0.369109, -0.914769, 0.82113, 0.250649, -0.881231, -0.004679, -0.902163, -1.094462, 0.435793, -0.351952, -0.7464, -1.058873, -0.383296, 0.272209, 0.316794, 0.027102, 0.378455, 0.291658, 0.213716, 0.296523, 0.300399, 0.355272, 0.279463, 0.160127, 0.242453, 0.271314, 0.366445, 0.306231, -0.217373, -0.046118, 0.458324, -0.58103, 0.34244, -0.378527, -0.372699, -0.990602, 0.319917, -0.112919, 0.356695, -0.405731, 0.265663, 0.307881, 0.383817, 0.232906, 0.404542, 0.259448, -0.574941, -0.039543, -0.167372, -0.418105, 0.387614, 0.088404, 0.226249, 0.255433, 0.454449, -0.383067, 0.092564, -0.262678, -0.822235, -0.422415, -0.483952, -0.299385, 0.541129, 0.490887, 0.654389, 0.419506, 0.466972, 1.093829, -1.100092, -0.155472, -0.76987, 0.252182, 0.340789, 0.27455, 0.225866, 0.173965], "n_basis": 3354, "n_scf_steps": 80, "nl_energy": 62.36835525740409, "num_atoms": 156, "num_ecp_electrons": 46, "num_electrons": 612, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/glyme_mol451_rand0_0_1/step2/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "443033983269258730753605793836645649472386474483966504849242104829048635229882715884357190609965114451760571875567292151163274807501201239708520391666639", "id": "MD_4430339832692587307536057"}
PO_1001849840341334606855991
10018498403413346068559917089992762500639363909549311962053535951940819883982147283602155412900547770079103864318024021252009222747665976391669911609425167
2025-06-18T14:10:54
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-150,808.041148
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C62H120N22O20S
C62H120N22O20S
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data/MD/6537/MD_9350135589561024844006537.json
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PO_1001879526382197976782334
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2025-06-18T14:05:28
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-69,791.966767
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C13H13ClN2O10PS
C13ClH13N2O10PS
A13B13C10D2EFG
[ "C", "Cl", "H", "N", "O", "P", "S" ]
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41
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[ "OMol25_validation_data0050_14779" ]
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data/MD/0398/MD_6255390839739017282910398.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C13Cl1H13N2O10P1S1", "data_id": "elytes", "homo_energy": [-4.548845767535399], "homo_lumo_gap": [5.405133662950187], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [116.999975350222, 116.999975350222, 233.999950700444], "lowdin_charges": [-0.118994, 0.677778, -0.333227, -0.282611, -0.180999, -0.178221, 0.490774, -0.16402, -0.134798, -0.146164, -0.054077, 0.026334, -0.068695, -0.06279, -0.337585, 0.11665, -0.504268, 0.885036, -0.143747, -0.108834, -0.242713, -0.088753, -0.278524, 0.131082, 0.07476, 0.076526, 0.069276, -0.016727, 0.06331, 0.079419, 0.087976, 0.127731, 0.108813, 0.127461, 0.060242, 0.119273, 0.050267, -0.637506, -0.116906, -0.078109, -0.094442], "mulliken_charges": [-1.178731, 1.658276, -0.781766, -0.674738, 0.540463, 0.142393, 1.137172, -0.9104, -0.555121, -0.516233, -0.713658, -1.335813, 0.423142, 0.252313, 0.066559, -0.537283, 0.741312, -0.099328, 0.244572, -1.274136, -0.227422, -0.579809, 0.006528, -0.597157, 0.445005, 0.311274, 0.46269, 0.20792, 0.404458, 0.315417, 0.652686, 0.480677, 0.245138, 0.423638, 0.101252, 0.388782, 0.308911, 0.9849, -0.609629, -0.703812, -0.65044], "n_basis": 1207, "n_scf_steps": 15, "nbo_charges": [-0.87604, 2.1785, -0.97512, -0.92719, -0.21266, -0.42781, 2.24499, -1.36225, -0.97274, -0.97523, -0.17847, -0.14564, -0.1148, -0.11719, 0.54638, -0.48376, -0.0899, 0.12699, -0.09548, -0.47752, -0.08231, -0.7218, 0.60731, -0.52196, 0.27584, 0.26326, 0.24871, 0.37674, 0.52445, 0.50435, 0.26689, 0.23829, 0.2361, 0.22222, 0.2434, 0.17976, 0.45384, 0.71064, -0.57203, -0.543, -0.57578], "nl_energy": 24.201493546502437, "num_atoms": 41, "num_ecp_electrons": 0, "num_electrons": 234, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/naphthoquinone_mol2031_dimer0_-1_1/step5/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "6255390839739017282910398053438701814186346584840286414781451328166557728374518062235770355343614931364792405662488569725006454506681417813218787688427586", "id": "MD_6255390839739017282910398"}
PO_1001825373839195153050675
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2025-06-18T14:05:24
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-163,527.480471
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