colabfit/OMol25_train_4M · Datasets at Hugging Face

PO_1001629505421177283389664

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2025-06-18T02:47:13

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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2025-06-18T02:35:54

DS_k8m3sm6ves4u_0

1

ORCA

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C4H3F2N

C4F2H3N

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PO_1001663036408221036166796

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2025-06-18T02:35:55

DS_k8m3sm6ves4u_0

1

ORCA

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A21B16C3D3E

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data/MD/2146/MD_3365770994416903598702146.json

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PO_1001655216117239550157132

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2025-06-18T02:37:13

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-34,328.147791

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CO_1869700053775621800252814

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[ false, false, false ]

C4H36N2O13

A36B13C4D2

[ "C", "H", "N", "O" ]

[ 0.07272727272727272, 0.6545454545454545, 0.03636363636363636, 0.23636363636363636 ]

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55

4

0

[ 0, 0, 0 ]

[ "OMol25_train_4M_data0009_47318" ]

null

data/MD/3288/MD_1240239545945376345353288.json

null

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PO_1001683611873520904073057

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2025-06-18T02:02:26

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-101,988.441801

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PO_1001667386624888150557024

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2025-06-18T02:02:29

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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C2H3N3O

A3B3C2D

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PO_1001661353808160080567006

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2025-06-18T02:07:06

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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C5H15N2

A15B5C2

[ "C", "H", "N" ]

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PO_1001634584294688986159629

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2025-06-18T03:00:54

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-10,407.173313

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[ false, false, false ]

C7H11N2

A11B7C2

[ "C", "H", "N" ]

[ 0.35, 0.55, 0.1 ]

[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

20

3

0

[ 0, 0, 0 ]

[ "OMol25_train_4M_data0013_39862" ]

null

data/MD/3916/MD_9111106755033254809553916.json

null

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C7H11N2", "data_id": "reactivity", "homo_energy": [-13.588196090969953, -13.588196090969953], "homo_lumo_gap": [9.214918186063771, 9.214945397449798], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [32.999999692709, 32.999999692707, 65.999999385417], "lowdin_charges": [-0.055489, -0.254679, -0.159554, -0.02771, -0.0169, 0.011371, 0.113764, 0.035922, -0.097431, 0.163146, 0.12821, 0.148115, 0.181423, 0.089325, 0.183677, 0.163611, 0.113541, 0.11289, 0.072489, 0.094277], "lowdin_spins": [-4e-06, -3e-06, -3e-06, 6e-06, 1.6e-05, -2e-06, 3e-06, -1.2e-05, -7e-06, 0.0, -0.0, 2e-06, 2e-06, 0.0, 2e-06, -1e-06, -1e-06, 0.0, 0.0, 0.0], "mulliken_charges": [-0.577402, 0.418509, -0.119035, -0.612406, -0.141813, -0.929196, -1.053493, -0.228342, 0.331172, 0.264458, 0.520607, 0.343293, 0.323042, 0.394056, 0.427037, 0.307333, 0.399529, 0.375541, 0.304182, 0.252928], "mulliken_spins": [-8.1e-05, -4.2e-05, -1.9e-05, 6.5e-05, 1.5e-05, 7e-06, 5.6e-05, -9e-06, -2.7e-05, -9e-06, 6e-06, 8e-06, 1.1e-05, 8e-06, 3e-06, -3e-06, 2e-06, 1e-06, 4e-06, 4e-06], "n_basis": 432, "n_scf_steps": 19, "nbo_charges": [-0.25149, -0.04195, -0.08404, -0.50483, 0.24049, -0.46197, -0.33178, -0.1904, -0.09353, 0.21179, 0.23548, 0.2864, 0.28714, 0.22799, 0.24506, 0.27006, 0.25232, 0.25609, 0.22517, 0.222], "nbo_spins": [0.0, 0.0, 0.0, 0.0, 3e-05, 0.0, 0.0, -1e-05, -2e-05, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 6.753970690946538, "num_atoms": 20, "num_ecp_electrons": 0, "num_electrons": 66, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani1xbb/aniBB_020_266576_1_1/orca.tar.zst", "spin": 1, "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!", "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": "9111106755033254809553916168810646403500737526787341957492209834758862647343893230828886241602569044142532852982012486522279015120818159410085549417873250", "id": "MD_9111106755033254809553916"}

PO_1001674457205406847959755

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2025-06-18T02:23:19

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-57,867.559126

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null

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null

CO_7520674282595559665236353

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[ false, false, false ]

C19H20N4O5S2

A20B19C5D4E2

[ "C", "H", "N", "O", "S" ]

[ 0.38, 0.4, 0.08, 0.1, 0.04 ]

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50

5

0

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[ "OMol25_train_4M_data0008_1067" ]

null

data/MD/4648/MD_1389890717269938397754648.json

null

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PO_1001647223092789572810509

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2025-06-18T02:24:32

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-107,807.029815

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null

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null

CO_1087190955103956506748273

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[ false, false, false ]

C7H15AlBrNOPS

AlBrC7H15NOPS

A15B7CDEFGH

[ "Al", "Br", "C", "H", "N", "O", "P", "S" ]

[ 0.03571428571428571, 0.03571428571428571, 0.25, 0.5357142857142857, 0.03571428571428571, 0.03571428571428571, 0.03571428571428571, 0.03571428571428571 ]

[ 6, 6, 15, 6, 13, 35, 6, 6, 6, 8, 7, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

28

8

0

[ 0, 0, 0 ]

[ "OMol25_train_4M_data0008_3673" ]

null

data/MD/9485/MD_6383311460593447277539485.json

null

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "Al1Br1C7H15N1O1P1S1", "data_id": "elytes", "homo_energy": [-4.342229713452379], "homo_lumo_gap": [7.379918369510566], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [75.999977076702, 75.999977076702, 151.999954153404], "lowdin_charges": [-0.234377, -0.527831, 0.711144, -0.394989, -0.269411, 0.203629, -0.251322, -0.472911, -0.087173, -0.117177, -0.003846, -0.859778, 0.455274, 0.059227, 0.057833, 0.038716, 0.064124, 0.05951, 0.018878, 0.012095, 0.027841, 0.047555, 0.062859, 0.090513, 0.07349, 0.083454, 0.069539, 0.083133], "mulliken_charges": [-0.798384, -0.579332, 0.145245, -0.978894, 0.056226, -0.488436, -0.917578, 0.6352, -1.171734, -0.594133, -0.295289, 0.192227, -0.313336, 0.192035, 0.305876, 0.200781, 0.321369, 0.286421, 0.289927, 0.275162, 0.272438, 0.279315, 0.384272, 0.104562, 0.28815, 0.263916, 0.342803, 0.301188], "n_basis": 660, "n_scf_steps": 2, "nbo_charges": [-0.63178, -0.67944, 0.05456, -0.91478, 1.41683, -0.56812, -1.06118, 0.1115, -0.63896, -0.75868, -0.80342, 0.21419, -0.18415, 0.22103, 0.18222, 0.22505, 0.22462, 0.20406, 0.21358, 0.2418, 0.21119, 0.22493, 0.22088, 0.17089, 0.2071, 0.21053, 0.20672, 0.47883], "nl_energy": 16.188363790309634, "num_atoms": 28, "num_ecp_electrons": 0, "num_electrons": 152, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/outputs_unsolvated_120424/tetrahydroaluminate_mol1789_-1_1/step1/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": "6383311460593447277539485847399063846404664583990045987563193133174498480969147733835213676242983887185789603146359396080052311368093727981471852657262765", "id": "MD_6383311460593447277539485"}

PO_1001659613105862348181177

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2025-06-18T02:24:34

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-29,836.291619

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null

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CO_7825621872243466748685027

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[ false, false, false ]

C3H2N2OS2

A3B2C2D2E

[ "C", "H", "N", "O", "S" ]

[ 0.3, 0.2, 0.2, 0.1, 0.2 ]

[ 6, 6, 6, 7, 7, 8, 16, 16, 1, 1 ]

10

5

0

[ 0, 0, 0 ]

[ "OMol25_train_4M_data0008_4106" ]

null

data/MD/6096/MD_3352111742801114623756096.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H2N2O1S2", "data_id": "reactivity", "homo_energy": [-8.368589657933901, -8.368562446547879], "homo_lumo_gap": [8.304751746320736, 8.304724534934712], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [36.999996004447, 36.999996007145, 73.999992011592], "lowdin_charges": [-0.195265, -0.145985, -0.845126, 0.105894, -0.009966, -0.039394, 0.434962, 0.422493, 0.14613, 0.126255], "lowdin_spins": [-1.4e-05, -1.1e-05, 5e-06, 7e-06, 3e-06, -1e-06, 5.3e-05, -4.1e-05, -1e-06, -0.0], "mulliken_charges": [0.146367, -0.118014, 0.054624, -0.522196, -0.001354, -0.158502, -0.096638, -0.077013, 0.366753, 0.405974], "mulliken_spins": [-1.6e-05, -2.3e-05, -2e-06, 1.4e-05, 1.7e-05, -3e-06, 7.3e-05, -6.1e-05, 1e-06, 0.0], "n_basis": 335, "n_scf_steps": 19, "nbo_charges": [0.37728, 0.17964, -0.31086, -0.4999, -0.10938, -0.26237, 0.08456, 0.09752, 0.21063, 0.23289], "nbo_spins": [-2e-05, -2e-05, 0.0, 1e-05, 1e-05, 0.0, 7e-05, -6e-05, 0.0, 0.0], "nl_energy": 7.9351409326994435, "num_atoms": 10, "num_ecp_electrons": 0, "num_electrons": 74, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani1xbb/aniBB_010_232327_0_1/orca.tar.zst", "spin": 1, "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!", "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": "3352111742801114623756096866314494863280454614025560394602610972305561544697337265316486661517347205243962084860023198963652666717525402811277914231944994", "id": "MD_3352111742801114623756096"}

PO_1001602808127390672744265

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2025-06-18T02:24:38

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-20,241.878536

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null

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CO_9649340147769642661120532

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[ false, false, false ]

CH11O4S

A11B4CD

[ "C", "H", "O", "S" ]

[ 0.058823529411764705, 0.6470588235294118, 0.23529411764705882, 0.058823529411764705 ]

[ 6, 16, 1, 1, 1, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8 ]

17

4

0

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null

data/MD/7203/MD_1134308435596658011837203.json

null

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C1H11O4S1", "data_id": "biomolecules", "homo_energy": [-3.588828068595723], "homo_lumo_gap": [7.2931684708648845], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [32.999959795849, 32.999959795849, 65.999919591699], "lowdin_charges": [-0.750849, 0.262666, 0.008375, -0.036788, 0.061811, 0.017718, -0.095866, -0.09277, 0.041856, -0.072161, -0.139062, -0.010844, 0.016348, -0.106554, 0.033167, 0.015611, -0.152657], "mulliken_charges": [-0.789683, -0.70424, 0.252973, 0.284011, 0.199972, 0.32252, 0.255133, -0.655847, 0.32768, 0.276818, -0.654791, 0.284814, 0.306121, -0.639446, 0.31268, 0.321178, -0.699893], "n_basis": 342, "n_scf_steps": 12, "nbo_charges": [-0.76831, -0.71029, 0.17387, 0.20024, 0.17235, 0.47541, 0.47154, -0.95946, 0.46118, 0.4957, -0.97837, 0.48641, 0.45688, -0.96313, 0.49493, 0.46249, -0.97145], "nl_energy": 7.298842310542938, "num_atoms": 17, "num_ecp_electrons": 0, "num_electrons": 66, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/solvated_protein/outputs_240923/spf_156122_-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": "11343084355966580118372037087764712462002168994157004717265795723943128476210902232340700209131352547948753794256234927276507909991683224837196633246351034", "id": "MD_1134308435596658011837203"}

PO_1001626746590048845971699

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2025-06-18T02:24:38

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-7,192.456001

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null

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null

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[ false, false, false ]

C2H6N2O

A6B2C2D

[ "C", "H", "N", "O" ]

[ 0.18181818181818182, 0.5454545454545454, 0.18181818181818182, 0.09090909090909091 ]

[ 6, 6, 7, 1, 1, 1, 7, 8, 1, 1, 1 ]

11

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0

[ 0, 0, 0 ]

[ "OMol25_train_4M_data0008_8961" ]

null

data/MD/7031/MD_2959791297346749506727031.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C2H6N2O1", "data_id": "rgd", "homo_energy": [-6.791798683365918, -9.211244648950483], "homo_lumo_gap": [5.811154753819772, 9.327546112818629], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [19.999993959838, 19.999999663243, 39.999993623082], "lowdin_charges": [-0.087196, -0.368421, 0.15034, 0.071497, 0.073987, 0.07173, -0.004624, -0.243179, 0.138494, 0.101679, 0.095693], "lowdin_spins": [0.040448, 0.129692, 0.356002, 0.003477, -0.000319, -0.000319, -0.194114, -0.407994, 0.093342, -0.012812, -0.007403], "mulliken_charges": [-0.89981, 0.322526, -0.446402, 0.301298, 0.27396, 0.266775, -0.276015, -0.457595, 0.404777, 0.26378, 0.246705], "mulliken_spins": [0.07063, 0.030521, 0.456442, -0.007486, -0.013337, -0.009477, -0.203491, -0.432604, 0.128714, -0.016738, -0.003175], "n_basis": 242, "n_scf_steps": 44, "nbo_charges": [-0.67408, -0.01123, -0.24826, 0.2283, 0.24035, 0.23786, -0.41184, -0.47853, 0.40167, 0.36437, 0.35139], "nbo_spins": [0.04366, -0.00528, 0.47308, 0.00578, -0.00276, -0.00303, -0.20028, -0.45112, 0.14695, -0.00715, 0.00016], "nl_energy": 4.348393819883303, "num_atoms": 11, "num_ecp_electrons": 0, "num_electrons": 40, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.64987, "s_squared_dev": 0.64987, "source": "rgd_uks/MR_32662_0_6_0_1/orca.tar.zst", "spin": 1, "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!", "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": "2959791297346749506727031974944232498542072500068369178918264627703924287929537163313547781891211358284633935580434030189979824903750611993612621836160222", "id": "MD_2959791297346749506727031"}

PO_1001620439843600431914216

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2025-06-18T02:29:15

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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data/MD/3959/MD_1123343573561498453963959.json

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2025-06-18T05:33:53

DS_k8m3sm6ves4u_0

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2025-06-18T03:00:52

DS_k8m3sm6ves4u_0

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ωB97M-V

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2025-06-18T10:27:37

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PO_1001655306674677297678324

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2025-06-18T03:16:57

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-40,852.719665

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CO_4388190290975794035831340

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C13H25ClFNO5

C13ClFH25NO5

A25B13C5DEF

[ "C", "Cl", "F", "H", "N", "O" ]

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46

6

0

[ 0, 0, 0 ]

[ "OMol25_train_4M_data0016_21980" ]

null

data/MD/3294/MD_5273015060988571308013294.json

null

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PO_1001638995341503097969285

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2025-06-18T03:17:56

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-231,537.781914

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C40H45BaBr2Cl2N3O4S

BaBr2C40Cl2H45N3O4S

A45B40C4D3E2F2GH

[ "Ba", "Br", "C", "Cl", "H", "N", "O", "S" ]

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[ "OMol25_train_4M_data0016_22831" ]

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2025-06-18T10:24:17

DS_k8m3sm6ves4u_0

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ORCA

ωB97M-V

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BCH5OS

A5BCDE

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data/MD/6629/MD_1098827975909570432136629.json

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PO_1001663731205633370323920

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2025-06-18T04:01:14

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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C5H9OS

A9B5CD

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PO_1001620510827102937110772

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2025-06-18T06:24:14

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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C26H104N40O26

C13H52N20O13

A52B20C13D13

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data/MD/6383/MD_6904735600242756638336383.json

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dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "6904735600242756638336383481403929783396543435839835011818360788103279087270558202497304579961044566573320550279352778297169038233257472147846186256156892", "id": "MD_6904735600242756638336383"}

PO_1001656377611011694756462

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2025-06-18T06:24:17

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-54,595.878923

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C28H26FN6O5Pt

C28FH26N6O5Pt

A28B26C6D5EF

[ "C", "F", "H", "N", "O", "Pt" ]

[ 0.417910447761194, 0.014925373134328358, 0.3880597014925373, 0.08955223880597014, 0.07462686567164178, 0.014925373134328358 ]

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[ "OMol25_train_4M_data0049_6992" ]

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data/MD/4188/MD_7043682552343980437094188.json

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PO_1001656876885420082791062

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2025-06-18T03:20:18

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-8,459.278532

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C6H12O

A12B6C

[ "C", "H", "O" ]

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0

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[ "OMol25_train_4M_data0016_43436" ]

null

data/MD/8550/MD_7436526972486968847198550.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C6H12O1", "data_id": "trans1x", "homo_energy": [-6.772723501762837, -6.772396965130544], "homo_lumo_gap": [7.353251211206687, 7.352543715170053], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [27.999991185507, 27.999991186319, 55.999982371826], "lowdin_charges": [-0.059069, -0.387745, 0.096176, -0.126494, -0.199898, -0.358182, -0.126159, 0.088785, 0.167733, 0.076607, 0.124658, 0.12216, 0.116934, 0.113707, 0.115713, 0.104888, 0.082544, 0.042956, 0.004686], "lowdin_spins": [0.000105, -0.000239, -0.000104, -2.1e-05, -8e-06, 1.9e-05, 0.000279, -5e-06, -5.2e-05, 5e-06, -0.0, -4e-06, -3e-06, 0.0, 1e-06, 0.0, 4e-06, 1.7e-05, 6e-06], "mulliken_charges": [-1.228595, 0.620898, -0.425403, -0.628324, -0.788997, -0.526968, -1.025292, 0.283652, 0.235512, 0.414069, 0.339403, 0.364526, 0.290173, 0.387319, 0.419397, 0.361446, 0.327041, 0.288442, 0.291702], "mulliken_spins": [0.000354, -0.000468, -5.8e-05, -3.6e-05, -8e-06, -1.3e-05, 0.000438, -2.9e-05, -0.000171, -1.3e-05, 4e-06, -9e-06, 3e-06, -1e-06, 8e-06, -7e-06, 2.3e-05, 4e-06, -2.2e-05], "n_basis": 370, "n_scf_steps": 23, "nbo_charges": [-0.73021, 0.49975, -0.64389, -0.49424, -0.38099, -0.44545, -0.66777, 0.25533, 0.22872, 0.20984, 0.489, 0.23373, 0.2321, 0.20751, 0.22716, 0.20629, 0.18516, 0.20897, 0.17899], "nbo_spins": [0.00026, -0.00039, -7e-05, 3e-05, -1e-05, -1e-05, 0.00039, -3e-05, -0.00013, -1e-05, 0.0, -1e-05, -1e-05, 0.0, 0.0, 0.0, 1e-05, -1e-05, -1e-05], "nl_energy": 5.730520300517418, "num_atoms": 19, "num_ecp_electrons": 0, "num_electrons": 56, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "trans1x/t1x_rxn9718_6794_4238_0_1/orca.tar.zst", "spin": 1, "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!", "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": "7436526972486968847198550220669886450585935348218396848451822921218415936919444424380683399715814232804754719362597757262743792632080348219408360275336090", "id": "MD_7436526972486968847198550"}

PO_1001669231723516653819283

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2025-06-18T03:46:15

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-5,766.672968

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null

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CO_9347041507985908025294734

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C2H10NO

A10B2CD

[ "C", "H", "N", "O" ]

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null

data/MD/3784/MD_8807434298197109832793784.json

null

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PO_1001614339398728920909385

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2025-06-18T08:16:51

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-7,659.397967

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null

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CO_1299652749017853191549576

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[ false, false, false ]

C3H5N3

A5B3C3

[ "C", "H", "N" ]

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[ 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1 ]

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null

data/MD/4481/MD_1015437824066059235864481.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H5N3", "data_id": "reactivity", "homo_energy": [-8.866177062775481, -8.866068217231383], "homo_lumo_gap": [9.050588625862618, 9.050534203090569], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [22.000000417108, 22.000000417057, 44.000000834165], "lowdin_charges": [-0.144807, -0.227372, -0.080576, 0.019565, 0.109034, -0.141776, 0.101808, 0.106117, 0.074208, 0.114023, 0.069775], "lowdin_spins": [-0.000171, 6.8e-05, 1.2e-05, 0.000126, -0.000203, 0.000162, -8e-06, 6e-06, 5e-06, 1e-06, 2e-06], "mulliken_charges": [-0.104065, 0.239543, -0.71347, -0.462627, -0.395215, 0.106657, 0.280747, 0.248489, 0.213264, 0.288934, 0.297743], "mulliken_spins": [-0.000253, 0.000181, 0.0, 0.000177, -0.000281, 0.000187, -8e-06, -1.4e-05, 9e-06, 2e-06, -2e-06], "n_basis": 267, "n_scf_steps": 23, "nbo_charges": [-0.19424, 0.21333, -0.40861, -0.1354, -0.30874, -0.37771, 0.23005, 0.36313, 0.19937, 0.20077, 0.21804], "nbo_spins": [-0.00031, 0.00023, -1e-05, 0.00019, -0.00029, 0.00018, 1e-05, 0.0, 1e-05, 0.0, 0.0], "nl_energy": 4.737946977135541, "num_atoms": 11, "num_ecp_electrons": 0, "num_electrons": 44, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani1xbb/aniBB_011_405946_0_1/orca.tar.zst", "spin": 1, "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!", "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": "10154378240660592358644814558168867985565292362063485903323860135495573465042492842939790981843613722864364878579773102243952945030765270020021461257408734", "id": "MD_1015437824066059235864481"}

PO_1001657509291740289384033

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2025-06-18T08:17:49

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-10,575.550115

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CO_4333269316112820528719376

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C6H16O2

C3H8O

A8B3C

[ "C", "H", "O" ]

[ 0.25, 0.6666666666666666, 0.08333333333333333 ]

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data/MD/6464/MD_7793613996190279135846464.json

null

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2025-06-18T08:17:55

DS_k8m3sm6ves4u_0

1

ORCA

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data/MD/8223/MD_1927843666511568530938223.json

null

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PO_1001637721459442248076110

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2025-06-18T08:17:59

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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C18H25AsN5PtS

AsC18H25N5PtS

A25B18C5DEF

[ "As", "C", "H", "N", "Pt", "S" ]

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data/MD/9152/MD_1060936175247376724969152.json

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{"basis_set": "def2-TZVPD", "charge": 1, "composition": "As1C18H25N5Pt1S1", "data_id": "metal_complexes", "homo_energy": [-10.253604001999895, -10.253413522297723], "homo_lumo_gap": [6.235353050553632, 6.235026513921339], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [117.000006462273, 117.000006465194, 234.000012927467], "lowdin_charges": [0.527266, 0.047695, -0.115207, 0.016396, -0.315626, 0.144593, -0.191966, -0.043811, 0.111541, -0.085723, -0.091872, 0.003142, 0.169369, 0.141624, 0.125949, 0.119018, 0.111207, -0.161006, -0.393396, 1.081517, -0.400628, -0.175457, -0.410376, -0.144139, 0.078138, 0.066598, 0.054671, 0.075879, 0.067883, 0.070565, 0.068099, 0.068066, 0.078021, 0.030321, 0.039733, 0.071322, 0.068286, 0.081693, 0.06312, 0.579927, -0.691004, -0.109648, -0.06779, -0.066675, -0.075843, -0.141339, 0.103573, 0.111044, 0.110185, 0.109291, 0.085773], "lowdin_spins": [2.9e-05, -5e-06, -1.7e-05, -1.8e-05, -8e-06, -2e-06, -1e-05, 1.1e-05, -1.4e-05, 1e-05, -6e-06, 7.5e-05, -0.0, -0.0, 1e-06, 1e-06, 1e-06, -2e-06, -3.6e-05, -0.0001, -2.4e-05, -0.0, 0.0, -2e-06, -0.0, -0.0, -1e-06, -5e-06, -1e-06, -4e-06, 0.0, 1e-06, -0.0, 0.0, -0.0, -1e-06, -0.0, -0.0, -0.0, 7.9e-05, -4.8e-05, 4.8e-05, -2.7e-05, 7.6e-05, -3.9e-05, 4.5e-05, -0.0, -2e-06, 4e-06, -3e-06, -4e-06], "mulliken_charges": [1.606341, 0.102761, -0.253272, -0.554065, 0.363294, -0.659228, 0.395266, -0.391467, -0.556959, -0.326897, -0.402473, -0.285241, 0.190959, 0.551895, 0.492725, 0.389588, 0.372768, -1.093957, -0.646515, -0.116535, -0.735985, -1.101117, -0.534352, -1.283642, 0.409284, 0.273731, 0.204688, 0.521021, 0.480575, 0.582678, 0.487976, 0.316399, 0.378058, 0.163966, 0.4882, 0.461871, 0.308786, 0.404333, 0.28617, -0.324511, 0.28715, -0.569107, -0.518539, -0.48216, -0.659259, -0.169059, 0.437212, 0.394289, 0.399656, 0.421965, 0.490736], "mulliken_spins": [0.000233, 6e-06, -0.000106, 0.000204, 0.000241, 6e-06, -0.000387, 6e-05, -2.6e-05, 5.7e-05, -0.000138, 2.7e-05, -1e-06, -2.2e-05, -2.1e-05, -9e-06, 8e-06, -2e-05, 4.2e-05, -0.000252, -5.6e-05, 9e-06, -1.4e-05, 3.2e-05, -2e-06, -8e-06, -4e-06, 4e-06, -9e-06, 1e-06, 2e-06, 4e-06, 1e-06, 9e-06, 9e-06, -4e-06, -1e-06, 6e-06, 0.0, 6.8e-05, -8.8e-05, 4.9e-05, -8.7e-05, 0.000114, -7.3e-05, 0.000138, 6e-06, -2e-06, 1.6e-05, -1e-05, -8e-06], "n_basis": 1219, "n_scf_steps": 30, "nbo_charges": [0.47098, -0.32028, 0.21997, -0.56014, 0.26206, -0.22222, 0.11437, 0.05044, -0.33271, 0.00853, 0.01592, -0.46226, 0.43685, 0.23647, 0.22973, 0.22263, 0.22139, -0.62003, -0.71512, 1.17451, -0.72119, -0.61928, -0.7185, -0.62515, 0.23217, 0.2148, 0.2093, 0.23908, 0.2348, 0.23455, 0.22873, 0.21724, 0.22804, 0.21736, 0.24973, 0.24269, 0.21347, 0.23816, 0.2058, -0.04027, -0.22858, -0.20358, -0.19567, -0.20406, -0.14649, -0.25644, 0.23192, 0.22708, 0.22652, 0.21372, 0.22298], "nbo_spins": [2e-05, 0.0, -3e-05, 4e-05, -1e-05, 0.0, -2e-05, 2e-05, -2e-05, 2e-05, -3e-05, 0.00013, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -2e-05, -0.0002, -1e-05, 0.0, 1e-05, 0.0, 0.0, 0.0, 0.0, -1e-05, 0.0, -1e-05, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5e-05, -9e-05, 0.00011, -9e-05, 0.00014, -0.0001, 0.00011, 0.0, 0.0, -1e-05, 0.0, 0.0], "nl_energy": 23.65888644876373, "num_atoms": 51, "num_ecp_electrons": 60, "num_electrons": 234, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 3e-06, "s_squared_dev": 3e-06, "source": "omol/metal_organics/outputs_low_spin_241118/552099_1_1_1/step1/orca.tar.zst", "spin": 1, "unrestricted": true, "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": "10609361752473767249691529017536669929413181466527774136998248587577279998562689286073078936714532584998367823829058752478201298865596783581783300415644168", "id": "MD_1060936175247376724969152"}

PO_1001670355660807309322752

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2025-06-18T04:59:30

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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A24B16C3D2

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PO_1001658952281231156331031

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2025-06-18T04:59:32

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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C8H26O5

A26B8C5

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PO_1001671769190182449603193

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2025-06-18T06:03:03

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-93,987.791143

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2025-06-18T07:10:24

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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[ "C", "H", "N", "O" ]

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0

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[ "OMol25_train_4M_data0057_13445" ]

null

data/MD/3435/MD_1047322659560387531923435.json

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PO_1001668198513828165851162

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2025-06-18T07:10:29

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-151,674.192272

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data/MD/1593/MD_3662964049699311347421593.json

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PO_1001641665169808787691167

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2025-06-18T06:34:14

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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data/MD/5441/MD_4135700359834531697765441.json

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PO_1001699038824149885508733

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2025-06-18T06:08:36

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-88,685.594955

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C35H57N9O8S2

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data/MD/5319/MD_1097632905679313103085319.json

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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C35H57N9O8S2", "data_id": "biomolecules", "homo_energy": [-7.816008041937077], "homo_lumo_gap": [7.901370159895517], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [213.000074371679, 213.000074371679, 426.000148743359], "lowdin_charges": [-0.00519, -0.497177, 0.038387, 0.090473, 0.087728, 0.084259, 0.104974, -0.203785, -0.443237, 0.046682, -0.287134, -0.223567, -0.056195, -0.104595, 0.123245, 0.138943, 0.140451, 0.104291, 0.117423, 0.04616, 0.080605, 0.080904, 0.068494, 0.086719, 0.021768, 0.124071, 0.015707, -0.071705, 0.09042, 0.090832, 0.067265, -0.001559, -0.492306, 0.037768, 0.092834, 0.08489, 0.083934, 0.113975, -0.178209, -0.399429, 0.028745, -0.059374, -0.201958, -0.064257, -0.145796, 0.092846, -0.212085, -0.003087, -0.010119, -0.070463, -0.087096, 0.112386, 0.154468, 0.128891, 0.062182, 0.096551, 0.112428, 0.074316, 0.104324, 0.101096, 0.098269, 0.128948, 0.025959, -0.067344, 0.090646, 0.08979, 0.089114, 0.00916, -0.510065, 0.035984, 0.092459, 0.087561, 0.071609, 0.081523, -0.289138, -0.435099, 0.041477, -0.437905, 0.605337, 0.059461, 0.147561, 0.081617, 0.069399, 0.124806, 0.024642, -0.074473, 0.087441, 0.083327, 0.087432, -0.007014, -0.499101, 0.063581, 0.092081, 0.082865, 0.08566, 0.087149, -0.314605, -0.446717, 0.038954, -0.446233, 0.552627, 0.119763, 0.115446, 0.062218, 0.078941, 0.126786, 0.011825, -0.072654, 0.092482, 0.076296, 0.087038], "mulliken_charges": [-1.14941, 0.611581, -0.614882, 0.313522, 0.304184, 0.298757, -0.131032, 0.088997, -0.185434, -0.709984, 0.368323, -0.796762, -2.146816, -0.812052, 0.296344, 0.468153, 0.525167, 0.466559, 0.354207, 0.605718, 0.67949, 0.368178, 0.408733, 0.411384, -0.187752, 0.227668, -0.050677, -0.761244, 0.345445, 0.300204, 0.100168, -1.230351, 0.678944, -0.541447, 0.305497, 0.330359, 0.296472, 0.210827, 0.827364, -0.373697, -0.917654, 1.115957, 0.619307, -1.333657, 1.511403, 0.064454, -0.995226, -0.02623, -0.8356, -1.284622, -0.708389, 0.265903, 0.172622, -0.374358, -1.246209, 0.173558, 0.727179, 0.769341, 0.429905, 0.502233, 0.411277, 0.217138, -0.11132, -0.879538, 0.263592, 0.297693, 0.309203, -0.956106, 0.729459, -0.669946, 0.326871, 0.276231, 0.111457, 0.961179, 0.068254, 0.111701, -0.715196, -1.174738, -0.337151, -0.16845, 0.53124, 0.674219, 0.481934, 0.099413, -0.103093, -0.938614, 0.343674, 0.273965, 0.293314, -1.111221, 0.630884, -0.5833, 0.296723, 0.310236, 0.309151, -0.152989, 0.33897, 0.263241, -0.665695, -1.632012, 0.146209, 0.229638, 0.520988, 0.398524, 0.634995, 0.25896, -0.027044, -0.893488, 0.293561, 0.252975, 0.322412], "n_basis": 2553, "n_scf_steps": 15, "nl_energy": 43.000479644621386, "num_atoms": 111, "num_ecp_electrons": 0, "num_electrons": 426, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "protein_core/1lsb_coreA94_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": "10976329056793131030853197385079279683051487151550535979281158047716172057228711333817125719855092501275132821154546446280892892940681910825201385791369955", "id": "MD_1097632905679313103085319"}

PO_1001636904562453403730280

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2025-06-18T06:08:41

DS_k8m3sm6ves4u_0

1

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ωB97M-V

-49,993.313736

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CO_5419942892653290965807707

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C12H20ClO4PdSb2

C12ClH20O4PdSb2

A20B12C4D2EF

[ "C", "Cl", "H", "O", "Pd", "Sb" ]

[ 0.3, 0.025, 0.5, 0.1, 0.025, 0.05 ]

[ 46, 6, 51, 6, 6, 6, 6, 6, 6, 6, 6, 6, 51, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 17, 8, 8, 8 ]

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0

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[ "OMol25_train_4M_data0046_17000" ]

null

data/MD/4954/MD_2204110713928003976134954.json

null

{"basis_set": "def2-TZVPD", "charge": 3, "composition": "C12Cl1H20O4Pd1Sb2", "data_id": "metal_complexes", "homo_energy": [-18.49748387778412, -20.03294075698109], "homo_lumo_gap": [8.169674426095778, 6.099894770924332], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [103.000023098415, 99.000027657861, 202.000050756276], "lowdin_charges": [0.554221, -0.232381, 1.485507, -0.271607, -0.165968, -0.245774, 0.072023, 0.031493, 0.058404, 0.088341, -0.238772, -0.073278, 1.535725, -0.18514, -0.206805, 0.038079, 0.045007, 0.039202, 0.02913, 0.002797, 0.044029, 0.100421, 0.053747, 0.147029, 0.148044, 0.149836, 0.145506, 0.097359, 0.082667, 0.047324, 0.044232, 0.045566, 0.045062, 0.044821, 0.02335, -0.454313, 0.756483, -0.111536, -0.353218, -0.416614], "lowdin_spins": [1.223313, 0.073354, 0.265755, 0.011212, 0.155802, 0.148887, 0.245101, 0.101847, 0.157231, 0.26707, 0.093678, 0.348137, 0.301582, 0.084928, 0.060988, 0.006863, 0.005142, 0.00018, 0.00296, 6.7e-05, 0.000746, 0.019077, 0.01004, 0.006267, 0.000947, 0.00363, 0.007567, 0.02082, 0.02148, 0.007605, -8e-05, 0.006772, 0.006054, 0.004342, 0.000667, 0.043599, 0.009825, 0.032896, 0.085396, 0.158257], "mulliken_charges": [-0.020353, -1.066322, 1.112335, -1.06603, -1.971784, 1.272339, -0.242837, -0.721015, -0.682024, -0.311281, 1.277564, -2.312237, 1.489326, -1.024534, -1.098704, 0.381775, 0.412259, 0.403015, 0.429456, 0.133182, 0.457393, 0.602146, 0.419413, 0.508482, 0.484247, 0.473679, 0.514906, 0.619159, 0.647104, 0.427857, 0.389203, 0.403622, 0.392391, 0.445791, 0.347275, -0.649831, 1.756925, -0.436282, -0.617662, -0.579947], "mulliken_spins": [1.234138, 0.070761, 0.257603, 0.022465, 0.118081, 0.157121, 0.231787, 0.089084, 0.173972, 0.22387, 0.023482, 0.435276, 0.413375, 0.073154, 0.055409, 0.010686, 0.005264, -0.002042, -0.001363, -0.009681, 0.000819, 0.025431, 0.000602, 0.005251, 0.006313, 0.007461, 0.003779, 0.022658, 0.028516, 0.010898, 0.002567, 0.008726, 0.009161, 0.004532, -0.004333, 0.021907, 0.044145, 0.019328, 0.070481, 0.129316], "n_basis": 982, "n_scf_steps": 6, "nbo_charges": [0.74242, -0.91215, 1.19387, -0.99357, -0.58401, -0.01186, 0.00335, -0.17237, -0.08893, 0.01097, -0.10469, -0.4839, 1.38975, -0.92803, -0.96181, 0.26503, 0.29222, 0.28073, 0.26104, 0.2379, 0.29223, 0.29007, 0.24772, 0.2471, 0.28554, 0.28186, 0.24964, 0.26457, 0.25174, 0.27366, 0.278, 0.29483, 0.26759, 0.2983, 0.25479, -0.82012, 2.49686, -0.59911, -0.79119, -0.80004], "nbo_spins": [1.10795, 0.06548, 0.34007, -0.00773, 0.16715, 0.1459, 0.31689, 0.05422, 0.14706, 0.36106, -0.0271, 0.45439, 0.43444, 0.08551, 0.05388, 0.00522, 0.00225, -0.00187, 0.00336, -8e-05, 0.00029, 0.01381, -0.00112, -0.00955, -0.00256, -0.00486, -0.01049, -0.00191, -0.00263, 0.00562, -0.00258, 0.00419, 0.00534, 0.00271, -0.00198, 0.02974, -0.00439, 0.03101, 0.08038, 0.16094], "nl_energy": 20.29358039360371, "num_atoms": 40, "num_ecp_electrons": 84, "num_electrons": 202, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": "s3://opencatalysisdata/archive/hot/omol/metal_organics/outputs_060124/430647_1_3_5/step2/orca.tar.zst", "s_squared": 6.033995, "s_squared_dev": 0.033995, "source": "omol/metal_organics/restart5to6/job_1741498577_d8dca678583b/orca.tar.zst", "spin": 5, "unrestricted": true, "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!", "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": "2204110713928003976134954536810739207391866983140978634951454448824382836381256568279981730501069673749440370613721020710986891764078044774417989525966151", "id": "MD_2204110713928003976134954"}

PO_1001632686796542980905337

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2025-06-18T06:43:23

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-71,252.884931

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PO_1001659562699403059442339

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2025-06-18T07:36:23

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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CH7N2O2Si

A7B2C2DE

[ "C", "H", "N", "O", "Si" ]

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data/MD/3996/MD_1360331574232331174663996.json

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PO_1001603046510345757521173

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2025-06-18T07:37:38

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-133,141.69772

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2025-06-18T07:41:01

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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PO_1001645177624211442708133

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2025-06-18T08:47:00

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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PO_1001644740067048267023636

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2025-06-18T08:49:11

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-23,708.557135

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CO_5029684080006444614471293

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H3NOPS

A3BCDE

[ "H", "N", "O", "P", "S" ]

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data/MD/4809/MD_5352056841695989098544809.json

null

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PO_1001664648265799041054696

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2025-06-18T08:20:05

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-8,161.603456

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CO_5420302875384483462542782

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C2H8N4

CH4N2

A4B2C

[ "C", "H", "N" ]

[ 0.14285714285714285, 0.5714285714285714, 0.2857142857142857 ]

[ 6, 6, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

14

3

0

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null

data/MD/2674/MD_2533097360654577621412674.json

null

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PO_1001652070553916684955067

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2025-06-18T05:51:47

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-98,325.58111

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PO_1001621143806716209699971

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2025-06-18T05:51:49

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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null

data/MD/9679/MD_1254162657200504646109679.json

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PO_1001689000266026085452824

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2025-06-18T06:45:35

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-91,135.481005

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data/MD/0935/MD_1084141582921629872140935.json

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PO_1001612130630788670670947

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2025-06-18T06:47:54

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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2025-06-18T06:50:01

DS_k8m3sm6ves4u_0

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ORCA

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C5H16BFNO2P

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PO_1001652101865620956554131

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2025-06-18T04:36:58

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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C4H17N2O2

A17B4C2D2

[ "C", "H", "N", "O" ]

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data/MD/2020/MD_8409487246827171616802020.json

null

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PO_1001626316828927963192628

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2025-06-18T04:37:01

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-43,910.406021

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C20H19F3N3O5

C20F3H19N3O5

A20B19C5D3E3

[ "C", "F", "H", "N", "O" ]

[ 0.4, 0.06, 0.38, 0.06, 0.1 ]

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data/MD/2835/MD_3811165587870829659952835.json

null

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PO_1001657745065769616737236

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2025-06-18T06:18:44

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-8,702.222437

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C2H7N3O

A7B3C2D

[ "C", "H", "N", "O" ]

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null

data/MD/8603/MD_1244003930466436087458603.json

null

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PO_1001604933455225191169763

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2025-06-18T06:20:52

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-10,575.812338

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[ false, false, false ]

C6H16O2

C3H8O

A8B3C

[ "C", "H", "O" ]

[ 0.25, 0.6666666666666666, 0.08333333333333333 ]

[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1, 8 ]

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null

data/MD/6263/MD_1191156575447616409346263.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C6H16O2", "data_id": "biomolecules", "homo_energy": [-8.904844442316108], "homo_lumo_gap": [9.57802692117293], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [33.99998987833, 33.99998987833, 67.99997975666], "lowdin_charges": [-0.098577, -0.23078, -0.316877, -0.130101, -0.091802, -0.04219, 0.069113, 0.063488, 0.068778, 0.106766, 0.098615, 0.097485, 0.067645, 0.072341, 0.066774, 0.058556, 0.057425, 0.093765, 0.029611, 0.038566, -0.068191, 0.032907, 0.00935, -0.052667], "mulliken_charges": [-1.035437, -0.849032, 0.824223, -0.345375, -1.178146, -0.873869, 0.316734, 0.305374, 0.303713, 0.365795, 0.371809, 0.308136, 0.331033, 0.261905, 0.347072, -0.189652, 0.437462, 0.311372, 0.30963, 0.312407, -0.627515, 0.311709, 0.308318, -0.627664], "n_basis": 446, "n_scf_steps": 12, "nbo_charges": [-0.60707, -0.4211, 0.01399, -0.19012, -0.64626, -0.6539, 0.20959, 0.20301, 0.20597, 0.19717, 0.20699, 0.18909, 0.21528, 0.21431, 0.21326, 0.19446, 0.22788, 0.22584, 0.46551, 0.46407, -0.92878, 0.46903, 0.46702, -0.93525], "nl_energy": 7.2625532503865555, "num_atoms": 24, "num_ecp_electrons": 0, "num_electrons": 68, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/solvated_protein/outputs_240923/spf_1000588_0_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": "11911565754476164093462632685000561122771120718996229942542078811793705521542155659166081719419721699364259833730339874044006222763700330263657698605660628", "id": "MD_1191156575447616409346263"}

PO_1001615744447814768387487

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2025-06-18T07:14:53

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-9,407.329372

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null

0.373024

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CO_7816689342769980915162256

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C5H8O2

A8B5C2

[ "C", "H", "O" ]

[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]

[ 6, 6, 8, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

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null

data/MD/6713/MD_9913129469153090463736713.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H8O2", "data_id": "trans1x", "homo_energy": [-9.005390513676145, -9.00536330229012], "homo_lumo_gap": [9.822602858759941, 9.82260285875994], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [27.000004553416, 27.000004552759, 54.000009106174], "lowdin_charges": [-0.022405, -0.286734, -0.035985, -0.18641, -0.000322, -0.411273, 0.056464, 0.077286, 0.083774, 0.088111, 0.158161, 0.15057, 0.11655, 0.109068, 0.103146], "lowdin_spins": [-0.0, 5e-06, -5e-06, 2.2e-05, -4e-06, -1.5e-05, -1e-06, -0.0, 1e-06, 0.0, -1e-06, -1e-06, 1e-06, -1e-06, -0.0], "mulliken_charges": [-1.254195, 0.336755, -0.423262, -0.122767, -0.880803, 0.409065, -0.522025, 0.25655, 0.336823, 0.327074, 0.293117, 0.404125, 0.321028, 0.17702, 0.341494], "mulliken_spins": [-1e-05, 1.6e-05, -1.2e-05, 4.3e-05, 3e-06, -3.6e-05, 4e-06, -1e-06, 1e-06, 2e-06, -5e-06, -7e-06, 3e-06, -1e-06, -0.0], "n_basis": 337, "n_scf_steps": 15, "nbo_charges": [-0.63391, 0.08849, -0.51416, 0.06122, -0.47929, 0.1976, -0.67959, 0.21056, 0.22138, 0.21783, 0.18714, 0.20483, 0.21977, 0.21848, 0.47965], "nbo_spins": [0.0, 1e-05, -1e-05, 4e-05, -1e-05, -3e-05, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 5.6169663999565635, "num_atoms": 15, "num_ecp_electrons": 0, "num_electrons": 54, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "trans1x/t1x_rxn8397_1274_666_0_1/orca.tar.zst", "spin": 1, "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!", "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": "9913129469153090463736713064315590744876638504698668278579854123410386263579351584640743267001718732388982374849605142870553424419823623671371588600548202", "id": "MD_9913129469153090463736713"}

PO_1001646837811550242843116

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2025-06-18T07:14:55

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-11,314.19627

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null

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null

CO_5913119286606132767558053

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C4H6N2O2

C2H3NO

A3B2CD

[ "C", "H", "N", "O" ]

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[ 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 7, 7, 8, 8 ]

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data/MD/5166/MD_5963484646184571522045166.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4H6N2O2", "data_id": "ani2x", "homo_energy": [-8.664758383423115], "homo_lumo_gap": [9.586897833016872], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [30.000005877604, 30.000005877604, 60.000011755208], "lowdin_charges": [-0.152543, -0.078677, -0.602065, -0.095384, 0.128899, 0.138654, 0.174139, 0.198458, 0.037833, 0.166505, -0.08235, 0.123246, 0.071737, -0.028453], "mulliken_charges": [-0.674841, -1.026345, 1.330766, -0.130371, 0.235457, 0.235745, 0.286494, 0.224437, 0.481675, 0.346652, -0.451073, -0.223667, -0.340161, -0.294767], "n_basis": 356, "n_scf_steps": 13, "nbo_charges": [-0.27695, -0.2146, 0.50505, 0.27802, 0.1727, 0.20265, 0.35809, 0.18808, 0.1825, 0.23213, -0.6266, -0.135, -0.48049, -0.38558], "nl_energy": 6.23946132743691, "num_atoms": 14, "num_ecp_electrons": 0, "num_electrons": 60, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani2x/ani2x_014_176821_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": "596348464618457152204516665902453503353674074553992954758100453286472186876327850935276339779199598337776310972151101068455456895360675694268035115973256", "id": "MD_5963484646184571522045166"}

PO_1001650280074127541557546

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2025-06-18T09:17:04

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-101,048.118231

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data/MD/5105/MD_4616102694494908525055105.json

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PO_1001639666359080551585014

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2025-06-18T09:17:05

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-7,288.670091

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C4H10N2

C2H5N

A5B2C

[ "C", "H", "N" ]

[ 0.25, 0.625, 0.125 ]

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null

data/MD/2097/MD_9780195495053495712612097.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4H10N2", "data_id": "biomolecules", "homo_energy": [-8.210028911569914], "homo_lumo_gap": [9.229530700358858], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [24.000001287892, 24.000001287892, 48.000002575783], "lowdin_charges": [-0.043834, -0.311812, 0.022441, 0.041059, 0.038967, 0.100315, 0.080438, 0.072422, -0.172494, -0.088133, -0.08613, 0.069497, 0.075329, 0.071976, 0.059203, 0.070757], "mulliken_charges": [-0.821645, 0.169347, -0.463077, 0.2156, 0.235637, 0.264537, 0.188275, 0.211296, -0.647287, -0.195438, -0.371273, 0.237579, 0.233608, 0.292853, 0.252684, 0.197303], "n_basis": 312, "n_scf_steps": 13, "nbo_charges": [-0.53844, 0.01736, -0.82273, 0.19106, 0.20808, 0.18865, 0.37559, 0.38043, -0.44572, -0.05583, -0.37979, 0.20682, 0.20748, 0.16748, 0.1672, 0.13237], "nl_energy": 5.206279569871874, "num_atoms": 16, "num_ecp_electrons": 0, "num_electrons": 48, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/solvated_protein/outputs_240923/spf_1091494_0_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": "9780195495053495712612097118017486382042174224310864862906782517966003929823130162894644183845781592010266716675264451877772740720206630252618828107518808", "id": "MD_9780195495053495712612097"}

PO_1001658360610842742484917

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2025-06-18T08:53:43

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-24,852.088153

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null

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null

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[ false, false, false ]

CH6OS2

A6B2CD

[ "C", "H", "O", "S" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 6, 16, 16, 1, 1, 1, 1, 1, 1, 8 ]

10

4

0

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[ "OMol25_train_4M_data0075_41263" ]

null

data/MD/7801/MD_2241222903278233890167801.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C1H6O1S2", "data_id": "biomolecules", "homo_energy": [-8.979022680618533], "homo_lumo_gap": [9.382050519025437], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [26.000000961137, 26.000000961137, 52.000001922274], "lowdin_charges": [-0.566184, 0.385004, 0.285144, 0.021944, 0.030789, 0.025149, -0.19402, 0.036518, 0.043837, -0.068182], "mulliken_charges": [-0.784281, -0.072577, -0.24059, 0.304512, 0.311389, 0.296964, 0.165467, 0.298294, 0.308347, -0.587525], "n_basis": 223, "n_scf_steps": 12, "nbo_charges": [-0.76199, 0.11389, -0.16601, 0.22904, 0.22246, 0.22698, 0.13426, 0.46738, 0.47051, -0.93654], "nl_energy": 5.764807748724353, "num_atoms": 10, "num_ecp_electrons": 0, "num_electrons": 52, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/solvated_protein/outputs_240923/spf_2535289_0_1/step1/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": "2241222903278233890167801758002210356544101812648530437787373306785907161748758644553428351131776470557341028685223300944897976847839691279416417181114190", "id": "MD_2241222903278233890167801"}

PO_1001612703619016578542871

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2025-06-18T07:59:57

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-118,536.133877

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C20H20BrIN2OPdS

BrC20H20IN2OPdS

A20B20C2DEFGH

[ "Br", "C", "H", "I", "N", "O", "Pd", "S" ]

[ 0.02127659574468085, 0.425531914893617, 0.425531914893617, 0.02127659574468085, 0.0425531914893617, 0.02127659574468085, 0.02127659574468085, 0.02127659574468085 ]

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data/MD/5433/MD_1228169685749550731895433.json

null

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PO_1001618537929619661333309

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2025-06-18T05:13:57

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-152,273.545431

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C4H10Br2Si

Br2C4H10Si

A10B4C2D

[ "Br", "C", "H", "Si" ]

[ 0.11764705882352941, 0.23529411764705882, 0.5882352941176471, 0.058823529411764705 ]

[ 6, 6, 6, 6, 14, 35, 35, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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[ "OMol25_train_4M_data0036_19881" ]

null

data/MD/3510/MD_7197115421452339781133510.json

null

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PO_1001658248452920376383577

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2025-06-18T05:14:03

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-88,292.788697

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C23H21Cl3N7OPtS

C23Cl3H21N7OPtS

A23B21C7D3EFG

[ "C", "Cl", "H", "N", "O", "Pt", "S" ]

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data/MD/0050/MD_9425605394356506141580050.json

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PO_1001673949681280758415329

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2025-06-18T05:35:01

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-79,398.550262

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C5H5BrO2

BrC5H5O2

A5B5C2D

[ "Br", "C", "H", "O" ]

[ 0.07692307692307693, 0.38461538461538464, 0.38461538461538464, 0.15384615384615385 ]

[ 6, 6, 6, 6, 6, 8, 8, 35, 1, 1, 1, 1, 1 ]

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null

data/MD/4672/MD_5757493596880318883114672.json

null

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PO_1001668348476704787310111

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2025-06-18T05:35:09

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-9,851.256765

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null

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C4H8NO2

A8B4C2D

[ "C", "H", "N", "O" ]

[ 0.26666666666666666, 0.5333333333333333, 0.06666666666666667, 0.13333333333333333 ]

[ 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

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data/MD/6858/MD_5267845965305442484176858.json

null

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PO_1001656718408619860969952

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2025-06-18T05:16:10

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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data/MD/4255/MD_9417296121105814218724255.json

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PO_1001632252468537832861365

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2025-06-18T03:03:25

DS_k8m3sm6ves4u_0

1

ORCA

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C5H13NS

A13B5CD

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data/MD/2941/MD_2589707691731388600522941.json

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PO_1001625339231465141341150

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2025-06-18T03:04:31

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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[ false, false, false ]

C28H19AuBrN4O

AuBrC28H19N4O

A28B19C4DEF

[ "Au", "Br", "C", "H", "N", "O" ]

[ 0.018518518518518517, 0.018518518518518517, 0.5185185185185185, 0.35185185185185186, 0.07407407407407407, 0.018518518518518517 ]

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54

6

0

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[ "OMol25_train_4M_data0014_14882" ]

null

data/MD/5090/MD_1837257754879361649455090.json

null

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PO_1001694627412106345703679

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2025-06-18T03:04:35

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-125,050.185718

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C29H39N13O23P3

A39B29C23D13E3

[ "C", "H", "N", "O", "P" ]

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{"basis_set": "def2-TZVPD", "charge": -3, "composition": "C29H39N13O23P3", "data_id": "biomolecules", "homo_energy": [-3.089063752872194], "homo_lumo_gap": [7.888526385692015], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [268.000046592254, 268.000046592254, 536.000093184509], "lowdin_charges": [-0.220782, 0.04549, 0.306728, -0.316862, -0.360942, -0.250637, -0.150314, -0.202828, -0.041048, -0.25463, -0.015169, -0.265413, 0.020523, -0.184442, 0.094519, -0.486962, 0.052876, 0.163589, -0.414856, 0.181801, 0.026619, -0.020616, 0.120434, 0.112002, 0.149989, 0.146199, 0.157566, 0.097401, 0.168303, 0.116923, 0.046421, 0.113085, 0.113067, 0.026058, -0.214675, 0.056327, 0.196145, -0.365415, -0.364394, -0.233413, -0.170056, -0.212098, -0.058777, -0.218191, -0.007788, -0.210934, -0.03493, -0.152059, 0.100874, -0.113649, 0.146163, -0.213651, -0.32357, 0.145397, 0.11137, -0.185297, 0.143239, -0.220073, 0.116592, 0.112321, 0.143867, 0.147867, 0.159838, 0.05742, 0.168525, 0.135809, 0.094403, 0.055498, 0.108148, 0.067728, -0.219354, 0.06215, 0.278104, -0.323577, -0.356132, -0.231643, -0.180058, -0.196801, -0.026846, -0.214, -0.044934, -0.232029, -0.000789, -0.17143, 0.094938, -0.097282, 0.162778, -0.205184, -0.395658, 0.005415, 0.214388, -0.46336, 0.186148, 0.192989, -0.245321, 0.124884, 0.12384, 0.151956, 0.145704, 0.153072, 0.077891, 0.155404, 0.136071, 0.099986, 0.121913, 0.064573, 0.009545], "mulliken_charges": [-0.585179, 0.286698, 0.864429, -0.775323, -0.767163, -0.343364, -1.081199, 0.439985, -0.519231, -0.217802, -0.620453, -0.114235, -0.603566, -0.498282, 0.315413, 0.029736, -0.820814, -0.448576, 0.909306, -0.31236, -1.267434, -0.124515, 0.339427, 0.520191, 0.277939, 0.469697, 0.398546, 0.372565, 0.489308, 0.224676, 0.055098, 0.397072, 0.583831, 0.606104, -0.590782, 0.290262, 0.648169, -0.753849, -0.764839, 0.0049, -0.930229, 0.138539, -0.458502, -0.235787, -0.667647, 0.231067, -0.551022, 0.074227, 0.399219, -0.483491, -0.699419, 0.595002, 0.371491, -0.54521, -0.68221, -0.556237, -0.533504, 0.484509, 0.30581, 0.427716, 0.369168, 0.395725, 0.297947, 0.266266, 0.173435, 0.500511, 0.311389, 0.255834, 0.479712, 0.405447, -0.65532, 0.311857, 0.615225, -0.782293, -0.753271, 0.017359, -1.115902, 0.749774, -0.329088, -0.226936, -0.646445, -0.08811, -0.600912, -0.401392, 0.646426, -0.588524, -0.555605, 0.704737, -0.342894, -0.968342, 0.22424, 0.288168, -0.190855, -0.698761, 0.971767, 0.447709, 0.427561, 0.043304, 0.220448, 0.326835, 0.433561, 0.274704, 0.538788, 0.330749, 0.237321, 0.132582, 0.547392], "n_basis": 2954, "n_scf_steps": 14, "nl_energy": 54.300706386216305, "num_atoms": 107, "num_ecp_electrons": 0, "num_electrons": 536, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "rna/6gzq_A21012_S--_frame9_-3_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": "4922236896542649937599279288619975495269238026323220186136661969342730149061470934535648185244090835372366138770863944759165604274788062119174594499095558", "id": "MD_4922236896542649937599279"}

PO_1001642638385213592091949

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2025-06-18T04:03:35

DS_k8m3sm6ves4u_0

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ORCA

ωB97M-V

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C9H21IrOS3Se3SiTe

A21B9C3D3EFGH

[ "C", "H", "Ir", "O", "S", "Se", "Si", "Te" ]

[ 0.225, 0.525, 0.025, 0.025, 0.075, 0.075, 0.025, 0.025 ]

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2025-06-18T07:17:19

DS_k8m3sm6ves4u_0

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2025-06-18T08:32:31

DS_k8m3sm6ves4u_0

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PO_1001673254102238256058979

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2025-06-18T08:21:21

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-98,381.62037

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data/MD/3768/MD_1138038557494056845423768.json

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PO_1001620102531187613384830

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2025-06-18T08:22:19

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-308,105.290437

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C39H47Ge2N4O2Se2SnTe

C39Ge2H47N4O2Se2SnTe

A47B39C4D2E2F2GH

[ "C", "Ge", "H", "N", "O", "Se", "Sn", "Te" ]

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98

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[ "OMol25_train_4M_data0070_1652" ]

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data/MD/3219/MD_8330483820309704809283219.json

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PO_1001602814975760179676241

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2025-06-18T08:22:25

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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2025-06-18T08:25:45

DS_k8m3sm6ves4u_0

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ORCA

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data/MD/3654/MD_3767809338302902432493654.json

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PO_1001667541600169822626937

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2025-06-18T08:08:54

DS_k8m3sm6ves4u_0

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C33H54N9O7

A54B33C9D7

[ "C", "H", "N", "O" ]

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null

data/MD/7434/MD_6422249031068555830077434.json

null

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C33H54N9O7", "data_id": "biomolecules", "homo_energy": [-10.354122861973906], "homo_lumo_gap": [8.043767342961031], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [185.000036447167, 185.000036447167, 370.000072894334], "lowdin_charges": [0.007375, -0.562354, 0.020551, 0.064192, 0.093363, 0.100297, 0.117389, -0.25466, -0.45362, 0.085629, -0.035487, 0.118598, 0.160699, 0.085764, 0.074717, 0.098597, 0.096818, 0.023186, -0.06197, 0.060197, 0.093629, 0.08808, 0.010371, -0.523108, 0.077723, 0.092582, 0.092455, 0.100251, 0.07794, -0.220578, -0.435542, 0.051511, -0.051212, -0.16604, 0.17862, 0.027159, -0.048568, 0.114771, 0.144878, 0.143968, 0.108619, 0.135568, 0.145509, 0.138586, 0.136397, 0.174564, 0.101106, 0.061858, -0.025889, 0.081571, 0.101637, 0.109158, 0.021327, -0.471474, 0.054944, 0.086814, 0.092279, 0.081589, 0.110252, -0.211696, -0.47069, 0.072884, -0.135948, -0.425755, -0.090233, -0.071997, 0.117631, 0.142422, 0.129808, 0.111053, 0.145937, 0.067245, 0.070554, 0.088532, 0.069962, 0.106342, 0.066413, 0.114365, -0.209118, -0.442752, 0.069377, -0.091634, -0.212613, -0.035062, -0.039905, -0.147499, -0.075665, -0.118108, 0.171456, 0.14827, 0.139983, 0.124816, 0.113699, 0.125022, 0.122697, 0.105363, 0.096062, 0.100301, 0.030865, -0.072381, 0.085755, 0.079202, 0.102457], "mulliken_charges": [-1.146477, 0.808942, -0.643451, 0.331068, 0.332231, 0.258654, -0.179038, 0.222356, 0.453309, -0.638262, -1.566474, 0.263888, 0.230168, 0.362248, 0.444405, 0.397692, 0.05944, 0.064035, -1.067404, 0.271659, 0.367352, 0.38672, -1.215644, 0.735712, -0.573098, 0.309933, 0.330432, 0.342041, -0.247751, 0.319859, -0.174789, -0.78131, 0.550162, -0.536548, 0.427984, -1.010488, -0.461362, 0.007779, 0.314244, 0.491697, -0.392171, 0.695762, 0.241047, 0.621836, 0.549611, 0.220917, 0.299398, -0.168801, -0.910094, 0.312351, 0.330621, 0.309949, -1.154969, 0.803197, -0.688019, 0.427266, 0.243575, 0.174921, -0.076871, 0.437951, -0.289291, -0.710792, -1.530947, 1.959458, -1.909507, -1.537342, 0.093574, 0.390486, 0.360299, 0.251055, -0.157986, 0.589226, 0.295894, 0.366685, 0.463687, 0.345693, 0.174024, 0.431995, 0.030384, 0.019603, -0.653587, -1.511338, 0.733622, -0.702834, -0.204015, 0.239688, -1.133817, -0.01985, 0.362779, 0.48376, 0.439723, 0.353382, 0.339461, 0.444654, -0.004395, 0.464014, 0.459422, 0.371531, -0.159902, -1.000898, 0.301568, 0.357581, 0.28386], "n_basis": 2320, "n_scf_steps": 14, "nl_energy": 37.17401450165408, "num_atoms": 103, "num_ecp_electrons": 0, "num_electrons": 370, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ml_protein_interface/protein_interface_md_eqv2_bio_1l2u_ifaceB52_1_1_859/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": "6422249031068555830077434697555085426023745940092818393634630581447305127411594066908876195502063135539151170823928955205880963918967889477124067648214377", "id": "MD_6422249031068555830077434"}

PO_1001665619675081434331588

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2025-06-18T08:10:11

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-4,653.567632

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null

1.959615

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null

CO_6113853492942612888912722

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[ false, false, false ]

CH5NO

A5BCD

[ "C", "H", "N", "O" ]

[ 0.125, 0.625, 0.125, 0.125 ]

[ 7, 1, 1, 1, 8, 6, 1, 1 ]

8

4

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[ "OMol25_train_4M_data0068_273" ]

null

data/MD/6135/MD_1223392737987523973646135.json

null

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C1H5N1O1", "data_id": "biomolecules", "homo_energy": [0.8314983227465899, -2.7658741210607842], "homo_lumo_gap": [3.2958974980434093, 6.729675089072288], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [13.999883132061, 12.999980246267, 26.999863378328], "lowdin_charges": [-0.021881, -0.02911, -0.012543, -0.015637, -0.313213, -0.477547, -0.06531, -0.064759], "lowdin_spins": [0.037811, 0.031106, 0.004777, 0.004997, 0.339371, 0.412887, 0.087576, 0.081474], "mulliken_charges": [-0.876006, 0.336459, 0.205781, 0.235869, -0.693421, -0.619879, 0.169838, 0.241359], "mulliken_spins": [0.265768, -0.096077, -0.019894, -0.052574, 0.277762, 0.574192, 0.054164, -0.003341], "n_basis": 159, "n_scf_steps": 25, "nbo_charges": [-1.12989, 0.34644, 0.34609, 0.35847, -0.76247, -0.21114, 0.01809, 0.03441], "nbo_spins": [0.04107, 0.0323, 0.00236, 0.00272, 0.29685, 0.58414, 0.02334, 0.01721], "nl_energy": 3.0144810228132166, "num_atoms": 8, "num_ecp_electrons": 0, "num_electrons": 27, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.752724, "s_squared_dev": 0.002724, "source": "omol/solvated_protein/outputs_241002/spf_994251_-1_2/step1/orca.tar.zst", "spin": 2, "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": "12233927379875239736461357444045177024359253522624673789059037789541825768402418941800429960798165562925483862364367906646491605861453096819079299593688965", "id": "MD_1223392737987523973646135"}

PO_1001684608057793444211760

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2025-06-18T08:12:18

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-10,766.049991

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null

5.490897

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null

CO_1182619156522144350300922

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[ false, false, false ]

C3H2NO3

A3B3C2D

[ "C", "H", "N", "O" ]

[ 0.3333333333333333, 0.2222222222222222, 0.1111111111111111, 0.3333333333333333 ]

[ 6, 6, 6, 7, 8, 8, 8, 1, 1 ]

9

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[ 0, 0, 0 ]

[ "OMol25_train_4M_data0068_14556" ]

null

data/MD/8323/MD_4537769925574347628968323.json

null

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C3H2N1O3", "data_id": "reactivity", "homo_energy": [-16.430180458740892, -16.430180458740892], "homo_lumo_gap": [11.245186908727836, 11.245186908727836], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [24.999998882751, 24.999998882755, 49.999997765506], "lowdin_charges": [-0.279923, -0.209192, -0.033922, 0.159742, 0.444276, 0.306957, 0.270948, 0.15909, 0.182024], "lowdin_spins": [-3e-06, -1e-06, -4e-06, -1.2e-05, 5e-06, 1.6e-05, -1e-06, -0.0, -1e-06], "mulliken_charges": [0.635485, 0.608475, -0.208565, -0.274239, -0.049366, -0.230002, -0.129146, 0.379845, 0.267512], "mulliken_spins": [-8e-06, -3e-06, -4e-06, -1.6e-05, 8e-06, 2.1e-05, 1e-06, -0.0, 0.0], "n_basis": 286, "n_scf_steps": 16, "nbo_charges": [1.09895, 0.9332, 0.11624, -0.60205, -0.28383, -0.35515, -0.405, 0.23663, 0.26101], "nbo_spins": [-1e-05, 0.0, 0.0, -1e-05, 1e-05, 2e-05, 0.0, 0.0, 0.0], "nl_energy": 5.493528624713461, "num_atoms": 9, "num_ecp_electrons": 0, "num_electrons": 50, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani1xbb/aniBB_009_326991_1_1/orca.tar.zst", "spin": 1, "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!", "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": "453776992557434762896832382745778762167245840626709591765059677353916096841058785632132709154926077647192509964997578813558990042180901611895738474943142", "id": "MD_4537769925574347628968323"}

PO_1001609586413352973027801

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2025-06-18T08:12:23

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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PO_1001639689975934770856792

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2025-06-18T07:52:09

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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null

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null

CO_2800492752213491078484153

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[ false, false, false ]

C2H6ClN

C2ClH6N

A6B2CD

[ "C", "Cl", "H", "N" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 6, 6, 1, 1, 1, 1, 1, 1, 7, 17 ]

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[ "OMol25_train_4M_data0064_36422" ]

null

data/MD/2279/MD_1291073094823566165332279.json

null

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PO_1001644642168363482161923

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2025-06-18T07:56:38

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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PO_1001625571702996217634663

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2025-06-18T08:26:56

DS_k8m3sm6ves4u_0

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ORCA

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PO_1001672258738391548144978

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2025-06-18T08:38:05

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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C45H49GeI2N6O6Ti

C45GeH49I2N6O6Ti

A49B45C6D6E2FG

[ "C", "Ge", "H", "I", "N", "O", "Ti" ]

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data/MD/1422/MD_4534371126374694470901422.json

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"s3://opencatalysisdata/archive/hot/omol/metal_organics/outputs_070324/411964_0_0_2/step1/orca.tar.zst", "s_squared": 0.755559, "s_squared_dev": 0.005559, "source": "omol/metal_organics/restart5to6/job_1741226384_cd10033e8d03/orca.tar.zst", "spin": 2, "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": "4534371126374694470901422403576845080755780472400743237296147652013558556350619453996072092054986719169711270918862965714119226199833809473248127271810879", "id": "MD_4534371126374694470901422"}

PO_1001642865904485182428663

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2025-06-18T08:39:10

DS_k8m3sm6ves4u_0

1

ORCA

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C18F6H53NO15P

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[ "OMol25_train_4M_data0073_2207" ]

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data/MD/2992/MD_1018402735758044089662992.json

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PO_1001640585867417127941784

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2025-06-18T08:39:16

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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PO_1001631954727737290528733

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2025-06-18T08:40:18

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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C5H10O3

A10B5C3

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PO_1001684841752203678953555

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2025-06-18T08:58:03

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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C33H24FN2O9S2

C33FH24N2O9S2

A33B24C9D2E2F

[ "C", "F", "H", "N", "O", "S" ]

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PO_1001605512525020869248690

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2025-06-18T08:59:10

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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C2H3Cl3CuGeN6S

C2Cl3CuGeH3N6S

A6B3C3D2EFG

[ "C", "Cl", "Cu", "Ge", "H", "N", "S" ]

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data/MD/1328/MD_6873516261851284499861328.json

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PO_1001656456439352807714834

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2025-06-18T08:59:18

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-24,844.430739

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C3H4S2

A4B3C2

[ "C", "H", "S" ]

[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]

[ 6, 6, 6, 1, 1, 1, 1, 16, 16 ]

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null

data/MD/4394/MD_1133849447946021116474394.json

null

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PO_1001601451082447145124547

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2025-06-18T07:44:18

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-86,123.314101

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CO_1145434335770483682156941

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C10H8BrNO2

BrC10H8NO2

A10B8C2DE

[ "Br", "C", "H", "N", "O" ]

[ 0.045454545454545456, 0.45454545454545453, 0.36363636363636365, 0.045454545454545456, 0.09090909090909091 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 35, 1, 1, 1, 1, 1, 1, 1, 1 ]

22

5

0

[ 0, 0, 0 ]

[ "OMol25_train_4M_data0063_15950" ]

null

data/MD/6607/MD_4798504657158979149266607.json

null

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PO_1001662459638862668308654

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2025-06-18T07:45:29

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-32,472.24774

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[ false, false, false ]

C20H36N2O4

C10H18NO2

A18B10C2D

[ "C", "H", "N", "O" ]

[ 0.3225806451612903, 0.5806451612903226, 0.03225806451612903, 0.06451612903225806 ]

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62

4

0

[ 0, 0, 0 ]

[ "OMol25_train_4M_data0063_29062" ]

null

data/MD/6879/MD_8206486891318824868736879.json

null

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PO_1001670680406326740064820

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2025-06-18T07:46:32

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-189,975.351995

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PO_1001662678830250458251525

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2025-06-18T07:46:34

DS_k8m3sm6ves4u_0

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2025-06-18T07:48:43

DS_k8m3sm6ves4u_0

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ORCA

ωB97M-V

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C6H26NO6

A26B6C6D

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null

data/MD/9907/MD_3762306743238295300449907.json

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PO_1001687687141783694276307

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2025-06-18T07:48:43

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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C19H26N8O16P2

A26B19C16D8E2

[ "C", "H", "N", "O", "P" ]

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71

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0

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[ "OMol25_train_4M_data0064_2969" ]

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data/MD/3822/MD_8283580575503810340673822.json

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{"basis_set": "def2-TZVPD", "charge": -2, "composition": "C19H26N8O16P2", "data_id": "biomolecules", "homo_energy": [-4.394257883530968], "homo_lumo_gap": [8.009344939640206], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [178.000003020649, 178.000003020649, 356.000006041299], "lowdin_charges": [-0.211297, 0.055022, 0.249649, -0.37214, -0.386399, -0.227299, -0.196377, -0.22696, -0.016612, -0.258462, 0.007237, -0.213588, -0.020641, -0.189984, 0.080829, -0.147001, 0.133717, -0.184343, -0.363109, 0.018553, 0.20265, -0.443892, 0.181215, 0.176241, -0.218486, 0.123003, 0.123609, 0.169762, 0.167723, 0.156762, 0.077757, 0.166755, 0.134874, 0.098198, 0.114313, 0.044153, 0.078777, -0.192299, 0.064824, 0.288368, -0.31708, -0.349715, -0.238908, -0.182047, -0.21881, -0.02367, -0.274089, -0.015626, -0.227837, 0.013365, -0.225637, 0.078237, -0.416415, 0.023944, 0.167128, -0.428844, 0.183185, 0.011262, 0.009415, 0.122754, 0.116943, 0.15807, 0.149313, 0.160136, 0.087431, 0.162038, 0.116494, 0.052034, 0.113118, 0.125501, 0.023208], "mulliken_charges": [-0.555296, 0.306043, 0.792684, -0.762074, -0.740826, -0.266734, -0.993256, 0.553602, -0.459997, -0.340689, -0.604109, 0.115992, -0.644345, -0.044423, 0.210639, -0.213654, -0.832269, 0.450427, 0.286796, -0.921307, 0.000872, 0.655468, -0.196684, -0.460891, 0.328259, 0.403366, 0.242527, 0.214149, 0.465071, 0.279398, 0.338466, 0.287409, 0.539737, 0.190372, 0.206905, 0.226587, 0.363163, -0.574678, 0.308426, 0.861831, -0.796917, -0.763237, -0.31258, -1.129382, 0.379932, -0.522835, -0.174807, -0.636433, -0.063362, -0.59538, -0.5331, 0.294946, 0.241387, -0.915346, -0.480593, 0.743073, -0.21842, -1.291206, -0.20403, 0.40422, 0.457452, 0.307738, 0.400632, 0.318487, 0.389304, 0.512832, 0.197674, 0.320388, 0.378697, 0.66675, 0.607162], "n_basis": 1959, "n_scf_steps": 14, "nl_energy": 36.38817917751497, "num_atoms": 71, "num_ecp_electrons": 0, "num_electrons": 356, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "rna/3j46_42196_--_frame0_-2_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": "828358057550381034067382202075409579289350096190728695418476755283498948931065119024677446445854571933824723326890516368737972893354856181453288300576270", "id": "MD_8283580575503810340673822"}

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2025-06-18T07:48:51

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

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2025-06-18T07:48:51

DS_k8m3sm6ves4u_0

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ORCA

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C26H43ClN7O9

C26ClH43N7O9

A43B26C9D7E

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data/MD/5111/MD_2707722007388830172345111.json

null

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C26Cl1H43N7O9", "data_id": "biomolecules", "homo_energy": [-6.265231152408387], "homo_lumo_gap": [8.516456329590312], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [169.000071330167, 169.000071330167, 338.000142660334], "lowdin_charges": [-0.008115, -0.519641, 0.010748, 0.084214, 0.083866, 0.088916, 0.04437, -0.064777, -0.445501, 0.032398, 0.002612, 0.137303, 0.127409, 0.127975, -0.285997, -0.430259, 0.039971, -0.013672, 0.125665, 0.13541, 0.105059, 0.070132, 0.088847, 0.134515, 0.036487, -0.07254, 0.093271, 0.085829, 0.079014, 0.005669, -0.495999, 0.041908, 0.087141, 0.055204, 0.087329, 0.114919, -0.20586, -0.470006, 0.019821, -0.096909, -0.209285, -0.012642, -0.037625, -0.00928, -0.011234, -0.31429, 0.032836, 0.078342, 0.162222, 0.118925, 0.098756, 0.110335, 0.110272, 0.107508, 0.115154, 0.09098, 0.077865, 0.032972, -0.074494, 0.085059, 0.080772, 0.081597, -0.019236, -0.542192, 0.038704, 0.084845, 0.080707, 0.065695, 0.077735, -0.197789, -0.421461, 0.035841, -0.181587, -0.035792, 0.020457, 0.148708, 0.101477, 0.106072, 0.063456, 0.122777, 0.011587, -0.071122, 0.086304, 0.081763, 0.083673, -0.492096], "mulliken_charges": [-1.027179, 0.743449, -0.654533, 0.299883, 0.269864, 0.291488, -0.118807, -0.956314, -0.058339, -0.759789, 0.11396, 0.281786, 0.420592, 0.39994, 2.377374, -0.36733, -0.761595, -1.800664, 0.387803, -1.168688, 0.438063, 0.237958, 0.414128, 0.240967, -0.019006, -1.024196, 0.338867, 0.312873, 0.307359, -0.801951, 0.734953, -0.66668, 0.329033, -0.103781, 0.290922, 0.272919, 0.881301, -0.006882, -0.716646, -0.697788, -0.155537, -0.35264, -0.29837, -0.808396, -0.984686, 0.975534, -0.576812, 0.230804, 0.257699, 0.33406, 0.274409, 0.447866, 0.472096, 0.275995, 0.40677, 0.262846, 0.188032, 0.343539, -1.171093, 0.396132, 0.322974, 0.296024, -1.110914, 0.545645, -0.628913, 0.328465, 0.240621, 0.235906, 0.634213, 0.876199, -0.135369, -0.746916, 0.172377, -0.642216, -0.324117, 0.415965, -0.187463, -0.254317, 0.449415, 0.182652, -0.030143, -1.006948, 0.312868, 0.297265, 0.305047, -0.74188], "n_basis": 2014, "n_scf_steps": 14, "nl_energy": 34.18601183214011, "num_atoms": 86, "num_ecp_electrons": 0, "num_electrons": 338, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ml_protein_interface/protein_interface_md_eqv2_bio_3azk_ifaceH91_-1_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": "2707722007388830172345111902143874155416359272253429973373857243511440190212350777227533619527920234467294169179386239093452463475046666629472011628808568", "id": "MD_2707722007388830172345111"}

PO_1001671435433189043714350

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2025-06-18T07:49:53

DS_k8m3sm6ves4u_0

1

ORCA

ωB97M-V

-83,660.979732

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null

10.181209

0.941538

null

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[ false, false, false ]

C19H37ClEuSi4

C19ClEuH37Si4

A37B19C4DE

[ "C", "Cl", "Eu", "H", "Si" ]

[ 0.3064516129032258, 0.016129032258064516, 0.016129032258064516, 0.5967741935483871, 0.06451612903225806 ]

[ 6, 6, 6, 1, 6, 6, 1, 1, 1, 1, 63, 17, 6, 6, 6, 1, 6, 6, 1, 1, 1, 1, 6, 14, 6, 6, 14, 14, 6, 6, 6, 14, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

62

5

0

[ 0, 0, 0 ]

[ "OMol25_train_4M_data0064_16593" ]

null

data/MD/2997/MD_3518071166240216127122997.json

null

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