colabfit/OMol25_train_4M · Datasets at Hugging Face

C7H13NSi

A13B7CD

[ 6, 6, 6, 6, 6, 6, 6, 7, 14, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0.3181818181818182, 0.5909090909090909, 0.045454545454545456, 0.045454545454545456 ]

4

22

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -3.321093, 0.588695, -0.320377 ], [ -0.208039, 2.512656, 0.681418 ], [ 2.629373, 0.609743, -1.172159 ], [ -2.687631, 1.19353, -1.143242 ], [ 0.157644, 1.422023, 1.394782 ], [ 1.648359, -0.53897, -0.742752 ], [ -1.284419, -2.535727, 0.426131 ], [ -0.810863, -1.341248, 1.073658 ], [ 0.454784, -0.254924, 0.507214 ], [ -3.708597, 0.307745, 0.584057 ], [ 3.273864, 0.262078, -1.966658 ], [ -0.212335, 3.470594, 1.096538 ], [ -0.090089, 2.41141, -0.401999 ], [ 3.378389, 0.838171, -0.323704 ], [ 2.087922, 1.499689, -1.290116 ], [ -2.304119, 1.837245, -1.834097 ], [ 0.254633, 1.53814, 2.517457 ], [ 2.32865, -1.448164, -0.82732 ], [ -2.418471, -2.466697, 0.068826 ], [ -0.681012, -2.731047, -0.514495 ], [ -1.153566, -3.410988, 1.092335 ], [ -1.476267, -0.913111, 1.749345 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

3092183557061568993175401020306672205122853630513185937698391707548172685543298949218164650572652684934228764928172125099987095419164460946750672155796756

1

ORCA

ωB97M-V

null

[[1.391191629230687, 1.255328305907519, -1.45031939591881], [1.988449682514543, -2.5620087963163427, -0.48413089408061044], [0.7945417961563767, -1.3064632321753664, 2.9816198571757893], [-1.5105620444435224, -1.2732977986743546, 1.540152718684538], [-0.4748910171113232, 0.29949024342155955, 0.15496235321571286], [1.7925470335199392, -0.14353055921462685, 0.8435042943558526], [-1.1601123782690952, -0.8441759179741213, -1.4902512021179228], [0.40997363988948266, 1.8821432491343129, 0.24758856271132604], [-0.5216904974807052, -0.4696845328184121, 0.2696858590697157], [-0.939033125272522, -0.9869702160321466, 1.3905226795599068], [-0.3415401759861963, 0.3621101855299316, -0.6795186539174376], [-0.49171138094488775, 1.410456186757196, 0.6145312912622868], [-0.6882538747202988, 0.373874063240288, 0.19095728595837838], [-0.9763201402949699, -0.3093662627828231, -1.0472201150683185], [-0.3596009943441845, 1.3743269909973574, -0.9583981615181261], [0.9757275523938193, 0.9753777794934698, -1.5598817717430755], [-0.13525823985971414, -0.35651916701931785, -1.3443215977852567], [-1.9696903467971978, 0.4439366296510679, 0.11420969655963478], [2.283811248169408, -0.07944884200507367, 0.8497928532065486], [-0.6614665773108547, 0.2540264512448529, 1.093359027563856], [-0.29631940449855926, 0.27348929226206314, -0.4341726075519273], [0.8902076668818423, -0.5730938983608319, -0.8426721824661944]]

null

-16,832.165519

null

3.350851

1.74607

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C7H13N1Si1", "data_id": "reactivity", "homo_energy": [-7.178009885209762, -7.178091519367836], "homo_lumo_gap": [8.011168102503838, 8.011222525275889], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [38.000005394784, 38.000005396299, 76.000010791082], "lowdin_charges": [0.009356, -0.08193, -0.23369, 0.013067, -0.236561, -0.346764, -0.215837, -0.231846, 0.692575, 0.000703, 0.046124, 0.030302, 0.03968, 0.080806, 0.007095, 0.00034, 0.06624, 0.036139, 0.102411, 0.079908, 0.064514, 0.077368], "lowdin_spins": [-9e-06, 9.5e-05, -8e-06, 1e-05, -6.2e-05, -9.7e-05, -1e-06, 2.2e-05, 4.8e-05, -1e-06, -0.0, 7e-06, 3e-06, -5e-06, -0.0, 1e-06, -4e-06, -1e-06, 1e-06, -0.0, 1e-06, -1e-06], "mulliken_charges": [-0.384841, -0.668571, -1.024123, -0.509368, -0.100593, -0.336692, -0.741969, -0.128732, 0.131383, 0.417831, 0.315401, 0.330447, 0.095295, 0.233308, 0.307272, 0.491451, 0.308833, 0.247032, 0.224304, 0.254899, 0.285296, 0.252138], "mulliken_spins": [-6e-06, 0.000126, 3e-05, 3e-06, -0.000111, -0.000172, -0.0, 2.3e-05, 0.000116, 1e-06, -1e-06, 8e-06, 0.0, -1.7e-05, -2e-06, 1e-06, -4e-06, 8e-06, 2e-06, -2e-06, -1e-06, -2e-06], "n_basis": 456, "n_scf_steps": 19, "nbo_charges": [-0.22764, -0.3475, -0.61121, -0.21035, -0.66349, -1.04888, -0.40626, -1.06235, 1.70273, 0.21767, 0.21108, 0.19488, 0.18641, 0.18535, 0.19544, 0.22014, 0.22767, 0.2487, 0.18645, 0.2138, 0.18781, 0.39955], "nbo_spins": [-2e-05, 0.00016, 1e-05, 2e-05, -0.00014, -0.00014, 0.0, 2e-05, 0.00011, 0.0, 0.0, 0.0, -1e-05, -1e-05, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 8.047891456734918, "num_atoms": 22, "num_ecp_electrons": 0, "num_electrons": 76, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani1xbb/aniBB_022_11148_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": "4093294907799093507685622534982524602725555939278099375081042887054795254575127361215280703745843251247899093942366620353310678944501016914656306766289395", "id": "MD_4093294907799093507685622"}

MD_4093294907799093507685622

2025-06-18T12:49:09

7118217923958876597630952286467803420200778505499614834168694404859202374101262289208274814172912267166889594204073000066425203683918485382620070121991660

PO_7118217923958876597630952

null

[ "OMol25_train_4M_data0074_42570" ]

[ "DS_k8m3sm6ves4u_0" ]

2025-06-18T12:48:56

1000630151906064172035840171946705107630525438572168825903997700304933716886540382937604419065763113811223760826657549254560428151833021177009762399790213

CO_1000630151906064172035840

OMol25_train_4M

[ "Daniel S. Levine", "Muhammed Shuaibi", "Evan Walter Clark Spotte-Smith", "Michael G. Taylor", "Muhammad R. Hasyim", "Kyle Michel", "Ilyes Batatia", "Gábor Csányi", "Misko Dzamba", "Peter Eastman", "Nathan C. Frey", "Xiang Fu", "Vahe Gharakhanyan", "Aditi S. Krishnapriyan", "Joshua A. Rackers", "Sanjeev Raja", "Ammar Rizvi", "Andrew S. Rosen", "Zachary Ulissi", "Santiago Vargas", "C. Lawrence Zitnick", "Samuel M. Blau", "Brandon M. Wood" ]

The Train 4M set from OMol25 (~4 million structure training subset). From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.

[ "Ag", "Al", "Ar", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "He", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "Kr", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ne", "Ni", "O", "Os", "P", "Pb", "Pd", "Pm", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Tc", "Te", "Ti", "Tl", "Tm", "V", "W", "Xe", "Y", "Yb", "Zn", "Zr" ]

83

3,986,754

218,680,957

0

3,986,754

0

3,986,754

-68,056.580624

14,453,561,092.560999

0

2025-06-28T06:18:55

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.00007726781623696662, 0.00012065522467966883, 0.0000018520131133320401, 0.00041476405282056636, 0.00009308538008638768, 0.001046620625498726, 0.00008073405312562264, 0.0000768059561766048, 0.00005336541489527138, 0.0029135687384064263, 0.31536548013186166, 0.0001114317420880868, 0.00007101212749860062, 0.00003500076140603318, 0.006592508189910656, 0.00013982927649251143, 0.0001263758874075167, 0.00009163577969891544, 0.00010624153249887232, 0.000015351130917174466, 0.000011738562128205795, 0.00003588332567979387, 0.010901072652613277, 0.00014250897941698692, 0.00006852905806517026, 0.000022343052028988515, 0.00023419048783475006, 0.4953980240721189, 0.0000021492497858421208, 0.00006439518188133775, 0.00008038651486238008, 0.000011770572231399188, 0.0010671116644143824, 0.00010103760429400352, 0.00020845893773914663, 0.00011573024165977104, 0.000001742264188097549, 0.00003498246991849409, 0.0001799562272813723, 0.000032014676065278056, 0.00012672342567075925, 0.00014252727090452598, 0.00006948936116097206, 0.05805382496108246, 0.00013469851423779895, 0.00002831979558238352, 0.000015172788913668418, 0.0000019297519353731383, 0.00006662674336110574, 0.08532467689904978, 0.00006659473325791235, 0.004988518501864796, 0.00011119395275007873, 0.00021660322256592283, 0.000014281078896138176, 0.000015355703789059235, 0.00020024605983409886, 0.00008621235364357766, 0.00010354353808685774, 0.00008072033450996832, 0.00016728479928867333, 0.009765998966247436, 0.00027891317486780523, 0.00006482960471039095, 0.0007323317137303364, 0.0012771116599786967, 0.00002006118895848805, 0.00011783833559865023, 0.00008732356151157689, 0.00005063998325194818, 0.000017568973781288144, 0.00006244256558654076, 0.0002957413434037606, 0.00022616509767697788, 0.00010483308795836301, 0.000015909021287116465, 0.00023834722837800642, 0.0001179983861146172, 0.000002094375323224875, 0.00008623064513111675, 0.000030244974645871887, 0.00007292816081831945, 0.00007229253162633636 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.48550/arXiv.2505.08762', 'source-data': 'https://huggingface.co/facebook/OMol25', 'other': None}

null

10382328551801309838468917688819353282268196554419156605156160996020197214316624755887037769709401024918008582760438565827889056727585001781110723237179842

DS_k8m3sm6ves4u_0

OMol25_train_4M__Levine-Shuaibi-Spotte-Smith-Taylor-Hasyim-Michel-Batatia-Csanyi-Dzamba-Eastman-Frey-Fu-Gharakhanyan-Krishnapriyan-Rackers-Raja-Rizvi-Rosen-Ulissi-Vargas-Zitnick-Blau-Wood__DS_k8m3sm6ves4u_0

C44H62F15N5O17PS3

C44F15H62N5O17PS3

A62B44C17D15E5F3G

[ 6, 16, 8, 8, 7, 6, 6, 7, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 8, 6, 6, 6, 8, 15, 8, 8, 8, 6, 6, 6, 6, 16, 6, 16, 7, 6, 6, 7, 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, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 8, 6, 8, 6, 9, 9, 9, 1, 1, 1, 1, 1, 6, 6, 8, 6, 8, 6, 9, 9, 9, 1, 1, 1, 1, 1, 6, 6, 8, 6, 8, 6, 9, 9, 9, 1, 1, 1, 1, 1, 6, 6, 8, 6, 8, 6, 9, 9, 9, 1, 1, 1, 1, 1, 6, 6, 8, 6, 8, 6, 9, 9, 9, 1, 1, 1, 1, 1 ]

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

[ 0.29931972789115646, 0.10204081632653061, 0.4217687074829932, 0.034013605442176874, 0.11564625850340136, 0.006802721088435374, 0.02040816326530612 ]

7

147

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.44464, 0.453413, 2.749792 ], [ 2.059946, 0.828318, 2.059551 ], [ 3.039484, 0.14653, 2.859973 ], [ 2.220011, 2.242147, 2.245366 ], [ 2.244811, 0.540833, 0.413578 ], [ 1.025592, 0.591614, -0.408185 ], [ 0.65238, -0.79428, -1.048965 ], [ 1.055992, -1.814524, -0.015473 ], [ 0.25048, -3.054861, -0.279136 ], [ -1.189575, -2.923342, 0.292119 ], [ -2.244265, -2.762367, -0.842402 ], [ -2.815547, -1.413094, -0.705492 ], [ -3.958454, -1.404497, 0.223703 ], [ -4.700056, -0.073164, 0.250533 ], [ -6.080254, -0.120843, 0.48152 ], [ -6.845171, 1.021595, 0.479 ], [ -6.24126, 2.245791, 0.257194 ], [ -4.879692, 2.355303, 0.063821 ], [ -4.13806, 1.179734, 0.060372 ], [ -2.747367, 1.323475, -0.141141 ], [ 2.526325, -1.985695, 0.06772 ], [ 3.13359, -2.922105, -1.008639 ], [ 4.620997, -3.280277, -0.758119 ], [ 5.517037, -2.97545, -1.503543 ], [ 2.789972, -2.848542, 1.725586 ], [ 1.697691, -2.548054, 2.649952 ], [ 4.189653, -2.46935, 2.411553 ], [ 2.793588, -4.456277, 1.467949 ], [ 3.173614, -0.536184, 0.061016 ], [ 3.813971, -0.119817, -1.295187 ], [ 4.643044, 1.186652, -1.04661 ], [ 5.691012, 1.287592, -2.188507 ], [ 7.041095, 2.453207, -1.817046 ], [ 6.144566, 3.873065, -1.146057 ], [ 5.422436, 4.910736, -2.155478 ], [ 6.102068, 3.973268, 0.253088 ], [ 6.788247, 3.129948, 1.125476 ], [ 6.431024, 3.643498, 2.335375 ], [ 5.565819, 4.717721, 2.250006 ], [ 5.385923, 4.885306, 0.972786 ], [ 0.520872, 0.742602, 3.804969 ], [ -0.378431, 1.009969, 2.290778 ], [ 0.212594, -0.624007, 2.747248 ], [ 1.204638, 1.259075, -1.266387 ], [ 0.137427, 0.987184, 0.094585 ], [ -0.425824, -0.832289, -1.244367 ], [ 1.261598, -0.931022, -1.945976 ], [ 0.67034, -1.426678, 0.856031 ], [ 0.174655, -3.155975, -1.370181 ], [ 0.700507, -3.972007, 0.11425 ], [ -1.405615, -3.854567, 0.833333 ], [ -1.248901, -2.096973, 1.014444 ], [ -1.772672, -2.796699, -1.834998 ], [ -2.999512, -3.565371, -0.807415 ], [ -3.104833, -1.092764, -1.625115 ], [ -3.592399, -1.688468, 1.221385 ], [ -4.674321, -2.148322, -0.172759 ], [ -6.522241, -1.102238, 0.65936 ], [ -7.917486, 0.936197, 0.647436 ], [ -6.832806, 3.160198, 0.231036 ], [ -4.414974, 3.326922, -0.080557 ], [ -2.414526, 1.567385, 0.731971 ], [ 2.636427, -3.903242, -1.056679 ], [ 3.080667, -2.508596, -2.024753 ], [ 4.873719, -3.921552, 0.121299 ], [ 4.966156, -2.86943, 1.990036 ], [ 3.594338, -4.858739, 1.837257 ], [ 4.027302, -0.567762, 0.750502 ], [ 3.078095, 0.137889, -2.069347 ], [ 4.524733, -0.846087, -1.695912 ], [ 4.005348, 2.074792, -1.012764 ], [ 5.206773, 1.073529, -0.107122 ], [ 5.145565, 1.590523, -3.096702 ], [ 6.175673, 0.326629, -2.400827 ], [ 7.427625, 2.294515, 0.898422 ], [ 6.821149, 3.231148, 3.261058 ], [ 4.763526, 5.621892, 0.480299 ], [ -3.582042, 0.969921, -5.549365 ], [ -3.433244, -0.242234, -6.443861 ], [ -2.137306, -0.862918, -6.270781 ], [ -2.001266, -1.641742, -5.217602 ], [ -2.844303, -1.874293, -4.396017 ], [ -0.59801, -2.260317, -5.193825 ], [ 0.360991, -1.356316, -5.426911 ], [ -0.465743, -3.217927, -6.115628 ], [ -0.338002, -2.817027, -3.99935 ], [ -2.765479, 1.672778, -5.720525 ], [ -4.528321, 1.472464, -5.744837 ], [ -3.551884, 0.690691, -4.495727 ], [ -3.487144, 0.057745, -7.488029 ], [ -4.226758, -0.969395, -6.274089 ], [ -12.193245, 3.414297, -2.929138 ], [ -11.966323, 2.015264, -2.397339 ], [ -10.751979, 1.447001, -2.928904 ], [ -9.624848, 1.834315, -2.350416 ], [ -9.533735, 2.607044, -1.441315 ], [ -8.432114, 1.113838, -2.990462 ], [ -8.493026, 1.124377, -4.329425 ], [ -8.383537, -0.173847, -2.612262 ], [ -7.275135, 1.674127, -2.643214 ], [ -12.184644, 3.41348, -4.019876 ], [ -13.15058, 3.802373, -2.58296 ], [ -11.406758, 4.093643, -2.600924 ], [ -12.77332, 1.360308, -2.719935 ], [ -11.948724, 1.995888, -1.307732 ], [ -1.600794, -5.246495, -3.538249 ], [ -2.168171, -6.245795, -4.523785 ], [ -1.71065, -7.576083, -4.231358 ], [ -2.344044, -8.202127, -3.242575 ], [ -3.237754, -7.745721, -2.593303 ], [ -1.784463, -9.620214, -3.074502 ], [ -0.443372, -9.626713, -3.080567 ], [ -2.193941, -10.414816, -4.070757 ], [ -2.181072, -10.170727, -1.930527 ], [ -0.511542, -5.31206, -3.51342 ], [ -1.889103, -4.239354, -3.805867 ], [ -1.958596, -5.44944, -2.527004 ], [ -1.817585, -6.016216, -5.528772 ], [ -3.257455, -6.212508, -4.546308 ], [ 2.207678, 5.865508, 2.824818 ], [ 2.794346, 6.146051, 4.19018 ], [ 1.997961, 7.10894, 4.908547 ], [ 0.900964, 6.63928, 5.488047 ], [ 0.526713, 5.503058, 5.456295 ], [ 0.186831, 7.76392, 6.248317 ], [ 0.091202, 8.879181, 5.512545 ], [ 0.851196, 8.079651, 7.369015 ], [ -1.048722, 7.411887, 6.600446 ], [ 2.082526, 6.793635, 2.263357 ], [ 2.858099, 5.196364, 2.263817 ], [ 1.22327, 5.403538, 2.903778 ], [ 3.784, 6.585386, 4.084749 ], [ 2.906762, 5.233266, 4.774665 ], [ 5.27526, -0.129982, 5.40274 ], [ 6.598219, 0.555026, 5.140518 ], [ 7.323395, 0.777395, 6.361954 ], [ 7.979281, -0.273028, 6.844378 ], [ 8.005484, -1.362102, 6.350693 ], [ 8.739146, 0.120723, 8.11715 ], [ 7.972203, 0.831493, 8.952974 ], [ 9.80986, 0.870992, 7.818912 ], [ 9.170202, -0.94844, 8.781472 ], [ 4.688785, 0.437094, 6.126854 ], [ 4.703641, -0.222489, 4.480211 ], [ 5.421835, -1.126968, 5.819325 ], [ 6.423789, 1.538256, 4.706509 ], [ 7.2106, -0.007586, 4.434287 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

3805151608406145270622638106295461862315035957577662651553440062633037772618376866141701461633576436350904096143170187727931197976886685807310493012097674

1

ORCA

ωB97M-V

null

[[-0.6684718055105908, -0.9044757992595049, -0.4254514249733819], [1.2467300220693196, 2.8967316403359513, 2.853672703970865], [-0.1050766746457616, -1.6828967259609489, -1.237285279584744], [-1.10188264656064, 0.413274062421551, -1.0963463925514776], [-0.8831361556376265, -1.7154683888532671, 1.0758182405703538], [-0.26557204228041015, 0.0029909645323178066, -1.6943811247366685], [1.0422172107390184, 1.4878401242361845, 0.8030459261897333], [-1.5262713316734628, -0.4866248129124316, -1.1037025249370391], [-0.933693252137578, -0.7583318163291387, -0.04006046421097313], [0.15552676182409797, -0.998384063731818, -0.6462563412420272], [0.10451853952956151, 1.0533209833741344, 0.449005559914512], [0.15649606778875352, -0.444073669459864, -0.3094743005457802], [0.13681288321406063, 0.44214477630123294, -0.9738180453544812], [-0.22292993319115947, -0.29060687564341064, 0.08880626981972971], [0.39768669691268194, -0.4547596377998696, -0.08095566283702603], [-0.47318349595151676, -0.21333874065951008, 0.15391673690349503], [-0.3859956328493257, 0.9802769655134482, 0.03287762419150642], [-0.36751942703338053, -0.5565956423555221, 0.014172024534270647], [0.9552378641188793, 0.3804639554041343, -0.1699264318493782], [-0.17073103293314296, -0.09110679025722362, 0.5106414893470406], [1.2373362388532307, -0.38012657522195376, 0.6033810330785212], [0.14258763277038866, -0.12994253509630277, -0.5828617771150042], [0.4753368464329977, 0.18932350404277967, -0.4780540913021929], [-0.7647571578782955, -0.04332669106842627, 0.4100872312356855], [-0.6759605554071788, -0.6183661947596937, 2.218944830216054], [-0.5906802453057763, 0.6338206342251337, -0.6559026582295976], [-0.16763568160463144, -0.524902062680841, -1.3014556484379611], [0.9069935779304563, 1.0888466897545992, -0.48344353530981193], [0.7208706861875223, -0.3665143313100301, -1.2222237561339422], [0.28136766716099565, 1.2982506138403458, 0.4215382570898634], [0.8093229664974012, -1.2255814628487494, -0.5252347634549165], [-1.1624837583150396, 0.7566886755973294, 0.08599173439959934], [0.2873856945167288, -0.09593177423439053, 0.15942260047100695], [-0.5450077823808165, -0.06191031758252344, -0.2004943310533815], [-0.015297807849082537, -0.013797877574120309, 0.19385851898362333], [0.7269607044371821, -1.1139346421129042, -2.32319695201602], [-0.8474909443732432, 1.140737057610073, 1.3526478074664803], [0.762724546410343, -0.9274562696201737, 0.5318334487922353], [0.08540228324454115, -0.20590593797191659, -0.20366558135291854], [-0.03684740777089153, 0.26141662503882845, 0.5038221004977695], [0.3177931054493427, 0.1219459922871963, -0.34917455317678453], [0.391415878675132, 0.07255571391159472, -0.015093302288263697], [0.28918680383864, 0.26886197471079204, -0.07207152372787076], [-0.08149446325600009, 0.03543124404321969, 0.38652008651158154], [0.457646884022866, -0.017957871379673102, 0.3088000544020898], [0.22718613768423856, -0.1959416269214587, 0.1501626174734874], [-0.35386799950633396, -0.39766653946238245, 0.10800001915985541], [0.6329581318938252, -0.42589602016544614, 0.3321221215544406], [0.31954217563935833, -0.037832603154278055, 0.28511659296222713], [0.3921998595099935, 0.5428693957208588, 0.13451683649640359], [0.19232567858572316, 0.3274772690782916, 0.06987209907427673], [-0.14494122078111998, -0.16377013055523873, -0.2174370794066214], [-0.08246901427149887, -0.1844728604541346, 0.3008425923639721], [0.1367368813989009, 0.16666375311455425, 0.060828551557140995], [-0.24657709065165628, 0.05044900731492747, 0.16915103849972082], [-0.22354756363898323, -0.03436505890416568, -0.18692615585295436], [0.025545454489208978, 0.02505493939123288, 0.7275814716310984], [-0.06591578807646933, 0.2802089737232459, -0.08143234539895478], [0.22571886042187878, 0.19653020390137632, -0.06196492781777353], [-0.029584297904696598, -0.28682894779634016, 0.045010455233236976], [0.06479329577395124, -0.2835521794151335, -0.03815666502108226], [0.13921151695556316, 0.1116761313140868, -0.21286925718697403], [-0.07619007134734863, 0.3201605259961213, 0.29702902902440786], [0.024551517354417074, 0.09560400997875579, 0.3314891159085568], [-0.3182093670824402, 0.17930525124394384, -0.22201647159136417], [0.13402359602887168, 0.2105486821433148, 0.2228215868957998], [-0.269061440909036, -0.305290189790762, 0.01288436455225792], [-0.5221128269177192, 0.2597025732765015, 0.1623133948166325], [0.047724151979802905, -0.43689761715325326, 0.12377486952533634], [-0.4050419037010359, -0.1491696573579702, 0.20587729588054718], [0.2035100295999698, -0.13849603031406624, 0.12324270255301696], [-0.36991358705504623, 0.21011318865712553, -0.06588868864711266], [0.43475321411144596, 0.028649701835327113, 0.08976503426063172], [0.04498150460946503, 0.264506937004765, 0.23628655800757636], [-0.1124236539033811, 0.2892941216926578, -0.3879373301026623], [-0.36112195624458676, 0.444844897622087, 0.04421500727741433], [0.14640793240074176, -0.1177806505866661, 0.13461489837834512], [0.3016601003865766, -0.060895965887096615, 0.2622575815240262], [-0.6425044329609044, 0.4913994546859169, -0.13166609994104153], [0.31521865966045776, -0.2971823696284717, 0.021675481142046493], [-0.7642938964758774, 0.493916050649325, -0.3457905697856941], [0.36719521090037505, -0.2655626834641997, 0.29217154630083986], [0.9048993628261293, -0.21059552764643424, -0.2355523537336585], [-0.2081922659188935, 0.13423108406958176, 0.13265623184286873], [-0.30640851690584575, 0.022607968906665266, 0.055790988754622066], [0.13962376766742757, 0.5286831272740041, 0.0474141283373144], [-0.076462505458794, 0.03590977779956371, -0.12157133110637507], [0.007229274146049402, -0.03567035665519043, -0.04243894050217622], [-0.12560564937995874, -0.03434289599324967, -0.01885822035236033], [0.2962629430688939, -0.1328247933787913, -0.0211065988138245], [0.1815455564408748, -0.12533933449449713, 0.14788976210808813], [0.32038935419467396, 0.11193118476685558, -0.11852051128796394], [-0.6395268381660302, 0.31286949394749625, 0.1147399609154718], [0.3224538987662897, -0.24488443046923886, -0.05455007143159458], [-0.8383396676255529, 0.19774530734672438, 0.18725160611557], [0.427918038687578, -0.09563871987404188, 6.792855062652493E-4], [0.7528989720968953, -0.4098597914329443, -0.4875746299136599], [-0.20154400970889946, 0.13973355378066574, 0.07512949121360749], [-0.2210430004392743, 0.09210000748307626, 0.17503310591006674], [-0.1565010043071942, 0.16043088436251712, 0.11483838275188299], [-0.12660282610497733, -0.056687429650210404, 0.014134743535630047], [-0.004599703901243494, -0.056718848533202686, 0.0020214528793938845], [-0.05384831448201079, -0.01373683958048391, 0.10449092587953392], [0.22252364743907757, -0.1627078534932836, -0.1291460586991383], [0.24542965864659927, 0.013168008674329011, -0.02831283587381737], [-0.007864182408415566, -0.4795655401201834, 0.39419390442762814], [-0.07150351557478932, 0.5427065420343833, -0.12263407096693404], [0.04503642337711766, -0.33189786991985903, -0.029460679255411078], [-0.16641656723805034, 0.6608690528912633, -0.3089509267469333], [0.032091020831223345, -0.27659734484114595, 0.1847625723801224], [0.34347266868952364, -0.9044664918653617, 0.17113341060812592], [-0.06008329153879867, 0.24156667870056112, -0.025446055633523073], [-0.09598391621042027, 0.2526086934331013, -0.07480347530825383], [-0.12583026096900995, 0.2877513054137421, -0.010952797446138196], [-6.294575232545736E-4, 0.033728710823920975, -0.15232944053654607], [-0.2384759039360206, -0.07449026349760571, -0.02910879805031092], [-0.12354758398879642, -0.020347249149099373, -0.05747295314708459], [0.12052103538605201, -0.2568014945174578, 0.011140179458615907], [0.015302795789590318, -0.1581858997574809, 0.1651084412733356], [-0.3558329909560625, 0.09934116012662356, -0.09663769637140864], [0.4365692872548805, -0.3332959845019821, -0.4492170588764551], [-0.18380658473084324, 0.19228001579014684, 0.30583603503292744], [0.6222352425096485, -0.367384392685201, -0.42526152327961675], [-0.31144520553322413, 0.09677653595255294, 0.21008320959201177], [-0.492888534904723, 0.6880026779225618, 0.40440041341408217], [0.10876970466006573, -0.16004886982610192, -0.1270117343824808], [0.151222323432088, -0.19216153934757035, -0.1061845116591589], [0.11933940770637985, -0.24247067864001173, -0.1257506081870868], [0.12430317984262394, 0.021713276361357992, 0.02140124725825296], [0.023838344705939197, -0.022835460131473553, 0.10335748067672555], [0.06410521709421352, -0.09134184052589421, 0.048723077055102586], [-0.10388023741076738, 0.19079438084983574, 0.13349826819147534], [-0.205095166240101, 0.051833083672734856, 0.0764695502819854], [-0.008414912746954615, -0.21215526178542268, 0.2509259577096324], [-0.4419496809786917, -0.03211256667733425, -0.4412758976336051], [0.28647624383816656, 0.09396210337655675, 0.18596065512126347], [-0.3963388216901062, 0.0517826386249191, -0.6414589194928209], [0.2137985053613661, -0.07958356782085073, 0.24941476600197734], [0.41058345418310865, 0.18113227728766862, 0.8781981459569946], [-0.13176323622577543, -0.041242503267182005, -0.2035025219781746], [-0.11322876920781676, -0.03977831132884766, -0.25739372246413883], [-0.12542983733257637, -0.10220254104987336, -0.2702654886099596], [-0.015274513652690553, 0.09235521520204631, -0.10580964479006931], [0.020709774722087265, 0.07497332239585368, 0.019711826666062304], [0.07029340006994905, -0.007080510105956641, -0.07304756598331517], [0.11538844460354986, 0.08144401820818431, 0.25410625829297734], [0.10522009079087695, -0.08995781559015392, 0.19130099105481116]]

null

-171,443.498142

null

4.253097

0.637939

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C44F15H62N5O17P1S3", "data_id": "elytes", "homo_energy": [-10.783328053736252], "homo_lumo_gap": [7.75415656150369], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [346.999948445544, 346.999948445544, 693.999896891088], "lowdin_charges": [-0.107709, 0.611061, -0.289038, -0.279734, -0.164928, -0.11106, -0.027571, -0.060645, -0.104388, -0.1073, -0.210755, -0.083962, -0.14473, -0.143836, -0.038968, -0.086589, -0.082284, -0.008538, -0.258742, -0.013728, -0.304972, -0.086091, -0.226327, 0.099575, 0.533217, -0.218877, -0.082077, -0.110441, -0.251949, -0.129167, -0.218364, -0.463978, 0.871162, -1.039638, 0.735142, -0.14448, -0.08246, -0.128653, 0.101342, -0.171279, 0.096701, 0.060622, 0.049081, 0.13858, 0.114441, 0.129732, 0.126945, 0.125541, 0.119036, 0.123185, 0.125788, 0.113903, 0.084792, 0.121801, 0.109869, 0.130833, 0.123302, 0.12078, 0.114144, 0.116861, 0.124698, 0.089818, 0.126685, 0.132642, 0.118273, 0.091577, 0.099196, 0.136431, 0.120606, 0.092809, 0.113273, 0.109415, 0.087658, 0.079172, 0.095801, 0.091365, 0.11081, -0.050936, -0.175891, 0.050456, -0.399908, 0.15432, -0.53295, 0.170892, 0.184256, 0.109173, 0.086459, 0.088489, 0.070936, 0.130274, 0.129132, -0.058046, -0.190537, 0.037178, -0.398201, 0.162392, -0.539909, 0.163237, 0.160758, 0.164008, 0.085183, 0.08589, 0.076973, 0.126753, 0.126655, -0.066103, -0.178415, 0.037319, -0.391925, 0.172415, -0.545519, 0.162145, 0.17425, 0.176252, 0.087589, 0.043816, 0.076798, 0.127602, 0.132972, -0.063074, -0.191069, 0.035887, -0.398967, 0.162086, -0.543698, 0.16485, 0.168055, 0.169403, 0.085194, 0.045665, 0.07447, 0.12077, 0.126952, -0.047734, -0.194408, 0.037842, -0.393338, 0.166319, -0.544936, 0.16807, 0.167872, 0.174945, 0.091216, 0.04804, 0.080117, 0.103942, 0.124892], "mulliken_charges": [-0.975647, 1.313563, -0.620875, -0.564297, 0.167473, -2.14198, 0.20252, 0.60796, -1.006704, -1.053993, -0.17879, 0.184593, -0.824866, 0.433141, -0.799854, -0.888597, -0.45118, -0.449108, 0.394695, -0.398862, 1.690076, -0.925531, -0.342054, -0.453339, 0.505724, -0.719422, -0.446716, -0.47856, -1.456107, -1.424389, -0.956993, -0.561629, -0.202389, 0.385699, -0.21312, 0.210915, -0.249785, -0.818139, -0.432952, -0.305152, 0.494153, 0.290507, 0.165828, 0.350576, 0.708511, 0.478248, 0.17708, -0.484518, 0.670351, 0.821153, 0.489626, 0.246215, -0.346124, 0.642713, 0.011361, 0.395197, 0.432841, 0.409047, 0.497812, 0.384375, 0.4831, 0.247302, 0.700618, 0.381022, 0.507082, 0.429917, 0.421567, 1.236453, 0.137895, 0.757538, 0.427659, 0.354155, 0.425673, 0.394102, 0.555107, 0.486199, 0.434902, -0.90791, -0.229493, -0.337674, 0.290054, -0.528084, 0.91668, -0.291886, -0.28562, -0.127228, 0.315029, 0.390645, 0.121765, 0.351983, 0.291983, -1.107545, -0.210167, -0.321739, 0.305524, -0.502801, 0.978832, -0.272991, -0.2754, -0.207495, 0.308627, 0.372845, 0.314484, 0.327333, 0.312524, -0.27592, -0.690038, -0.341872, 0.359504, -0.512397, 0.887933, -0.249792, -0.246564, -0.23572, 0.337995, -0.219466, 0.381707, 0.366993, 0.374986, -0.58465, -0.215642, -0.316611, 0.355008, -0.525476, 0.890574, -0.245773, -0.252248, -0.238926, 0.340643, -0.110315, 0.318655, 0.299627, 0.30018, -0.47627, 0.060692, -0.358303, 0.331067, -0.516972, 0.905488, -0.244668, -0.250344, -0.237211, 0.317086, -0.197798, 0.359988, 0.018951, 0.373055], "n_basis": 3832, "n_scf_steps": 15, "nl_energy": 71.69212179450143, "num_atoms": 147, "num_ecp_electrons": 0, "num_electrons": 694, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/piperazinium_mol1251_solv7_1_1/step3/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": "4689127626889402437210999385204935799348799223134807077960999216995315160865537670813599293828935610868732247617169097451945211211623597771891583187556363", "id": "MD_4689127626889402437210999"}

MD_4689127626889402437210999

2025-06-18T12:48:12

11985611853203777041283660523038403818504695744276041064919067533542062685850963708288534967246108657694134667121580806115513403201247072160017560545112871

PO_1198561185320377704128366

null

[ "OMol25_train_4M_data0074_42153" ]

[ "DS_k8m3sm6ves4u_0" ]

2025-06-18T12:48:02

10012437364059068641140061719538838592688985333007168733836363500902198649556231507213037061783281380048285155103551368559501343546915537151710141740760398

CO_1001243736405906864114006

OMol25_train_4M

[ "Daniel S. Levine", "Muhammed Shuaibi", "Evan Walter Clark Spotte-Smith", "Michael G. Taylor", "Muhammad R. Hasyim", "Kyle Michel", "Ilyes Batatia", "Gábor Csányi", "Misko Dzamba", "Peter Eastman", "Nathan C. Frey", "Xiang Fu", "Vahe Gharakhanyan", "Aditi S. Krishnapriyan", "Joshua A. Rackers", "Sanjeev Raja", "Ammar Rizvi", "Andrew S. Rosen", "Zachary Ulissi", "Santiago Vargas", "C. Lawrence Zitnick", "Samuel M. Blau", "Brandon M. Wood" ]

The Train 4M set from OMol25 (~4 million structure training subset). From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.

[ "Ag", "Al", "Ar", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "He", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "Kr", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ne", "Ni", "O", "Os", "P", "Pb", "Pd", "Pm", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Tc", "Te", "Ti", "Tl", "Tm", "V", "W", "Xe", "Y", "Yb", "Zn", "Zr" ]

83

3,986,754

218,680,957

0

3,986,754

0

3,986,754

-68,056.580624

14,453,561,092.560999

0

2025-06-28T06:18:55

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.00007726781623696662, 0.00012065522467966883, 0.0000018520131133320401, 0.00041476405282056636, 0.00009308538008638768, 0.001046620625498726, 0.00008073405312562264, 0.0000768059561766048, 0.00005336541489527138, 0.0029135687384064263, 0.31536548013186166, 0.0001114317420880868, 0.00007101212749860062, 0.00003500076140603318, 0.006592508189910656, 0.00013982927649251143, 0.0001263758874075167, 0.00009163577969891544, 0.00010624153249887232, 0.000015351130917174466, 0.000011738562128205795, 0.00003588332567979387, 0.010901072652613277, 0.00014250897941698692, 0.00006852905806517026, 0.000022343052028988515, 0.00023419048783475006, 0.4953980240721189, 0.0000021492497858421208, 0.00006439518188133775, 0.00008038651486238008, 0.000011770572231399188, 0.0010671116644143824, 0.00010103760429400352, 0.00020845893773914663, 0.00011573024165977104, 0.000001742264188097549, 0.00003498246991849409, 0.0001799562272813723, 0.000032014676065278056, 0.00012672342567075925, 0.00014252727090452598, 0.00006948936116097206, 0.05805382496108246, 0.00013469851423779895, 0.00002831979558238352, 0.000015172788913668418, 0.0000019297519353731383, 0.00006662674336110574, 0.08532467689904978, 0.00006659473325791235, 0.004988518501864796, 0.00011119395275007873, 0.00021660322256592283, 0.000014281078896138176, 0.000015355703789059235, 0.00020024605983409886, 0.00008621235364357766, 0.00010354353808685774, 0.00008072033450996832, 0.00016728479928867333, 0.009765998966247436, 0.00027891317486780523, 0.00006482960471039095, 0.0007323317137303364, 0.0012771116599786967, 0.00002006118895848805, 0.00011783833559865023, 0.00008732356151157689, 0.00005063998325194818, 0.000017568973781288144, 0.00006244256558654076, 0.0002957413434037606, 0.00022616509767697788, 0.00010483308795836301, 0.000015909021287116465, 0.00023834722837800642, 0.0001179983861146172, 0.000002094375323224875, 0.00008623064513111675, 0.000030244974645871887, 0.00007292816081831945, 0.00007229253162633636 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.48550/arXiv.2505.08762', 'source-data': 'https://huggingface.co/facebook/OMol25', 'other': None}

null

10382328551801309838468917688819353282268196554419156605156160996020197214316624755887037769709401024918008582760438565827889056727585001781110723237179842

DS_k8m3sm6ves4u_0

OMol25_train_4M__Levine-Shuaibi-Spotte-Smith-Taylor-Hasyim-Michel-Batatia-Csanyi-Dzamba-Eastman-Frey-Fu-Gharakhanyan-Krishnapriyan-Rackers-Raja-Rizvi-Rosen-Ulissi-Vargas-Zitnick-Blau-Wood__DS_k8m3sm6ves4u_0

C19H40IInNO8

A40B19C8DEF

[ 6, 6, 6, 8, 8, 6, 6, 49, 53, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 8, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 8, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0.2714285714285714, 0.5714285714285714, 0.014285714285714285, 0.014285714285714285, 0.014285714285714285, 0.11428571428571428 ]

6

70

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 9.856522, 1.097847, -3.727601 ], [ 8.579062, 0.260666, -3.912578 ], [ 8.525536, -0.340995, -5.293469 ], [ 8.910976, -1.468139, -5.504108 ], [ 8.11301, 0.4475, -6.307161 ], [ 6.757672, 1.006584, -6.134352 ], [ 6.761555, 2.423771, -5.580599 ], [ 5.232842, 2.831665, -4.010872 ], [ 4.131087, 5.368229, -4.493523 ], [ 3.665301, 1.284725, -3.78077 ], [ 3.220437, 0.58288, -5.04811 ], [ 2.174115, -0.439575, -4.749329 ], [ 10.640904, 0.759133, -4.407607 ], [ 10.239189, 1.004348, -2.711862 ], [ 9.677808, 2.152161, -3.937635 ], [ 7.698357, 0.862046, -3.687385 ], [ 8.590536, -0.575822, -3.213385 ], [ 6.20034, 0.293746, -5.525374 ], [ 6.369317, 1.019541, -7.152003 ], [ 7.731475, 2.601459, -5.11318 ], [ 6.641973, 3.159694, -6.377305 ], [ 6.112924, 2.936275, -2.459241 ], [ 2.786935, 1.756274, -3.329232 ], [ 3.9978, 0.5105, -3.081479 ], [ 2.809005, 1.299414, -5.767928 ], [ 4.031553, 0.023804, -5.518199 ], [ 1.264988, -0.008032, -4.658195 ], [ 2.149243, -1.161832, -5.455963 ], [ -0.231527, 2.402853, -1.417351 ], [ -0.055714, 1.413276, -0.762656 ], [ 0.969267, 0.597133, -1.076455 ], [ 1.360347, -0.511942, -0.273743 ], [ 0.532737, -1.746763, -0.568655 ], [ -0.995334, 1.013847, 0.352576 ], [ 1.344584, -0.247758, 0.785938 ], [ 2.400225, -0.690919, -0.542457 ], [ -0.521073, -1.594598, -0.330702 ], [ 0.897574, -2.595438, 0.012404 ], [ 0.603692, -1.989941, -1.628876 ], [ -1.85372, 0.495454, -0.072302 ], [ -1.341858, 1.920935, 0.84219 ], [ -0.54656, 0.377414, 1.11083 ], [ -3.653064, -1.243579, 0.599539 ], [ -4.133107, -1.163092, 1.696548 ], [ -3.559027, -0.314354, 2.579767 ], [ -4.155757, -0.003326, 3.841273 ], [ -3.816554, -1.026482, 4.905814 ], [ -5.298748, -2.00797, 2.144822 ], [ -5.232442, 0.13316, 3.736463 ], [ -3.736561, 0.964814, 4.112846 ], [ -4.209226, -2.011752, 4.653763 ], [ -4.236465, -0.724118, 5.866301 ], [ -2.735026, -1.118458, 5.00944 ], [ -4.91488, -2.984508, 2.443105 ], [ -5.967742, -2.139535, 1.298384 ], [ -5.877983, -1.576468, 2.960575 ], [ -7.802227, -1.118532, 3.588988 ], [ -8.124062, -1.011514, 4.741974 ], [ -7.383175, -0.21542, 5.535276 ], [ -7.749206, 0.108565, 6.880771 ], [ -7.299024, -0.951048, 7.8643 ], [ -9.272774, -1.797481, 5.325452 ], [ -8.819305, 0.308369, 6.9485 ], [ -7.239824, 1.048422, 7.085408 ], [ -7.779683, -1.910368, 7.671949 ], [ -7.537381, -0.646358, 8.883366 ], [ -6.222224, -1.101213, 7.787292 ], [ -8.914635, -2.795477, 5.57563 ], [ -10.041528, -1.884349, 4.56224 ], [ -9.721472, -1.349348, 6.207924 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

11969089985831305230334685750379828569352628404147016287323235719622438757025904963921163478726953990627977432481387386117182838247828224398469449748236599

1

ORCA

ωB97M-V

null

[[0.03709253676471186, 0.05042391334618732, -0.23843805729464207], [-0.07030820962527111, -0.11137500368920496, 0.40917988886187395], [0.03200416895990753, -0.3983609430563723, -0.10974631255824814], [0.10273805045655363, 0.3804462147909881, -0.08096152495267434], [-0.22195306818264163, -0.2844285657045565, -0.009087976183101915], [0.4321515146270032, 0.7433150300767056, -0.045207864548797334], [-0.17691165686501617, -0.04328570768095516, -9.243116559513896E-4], [0.21851997671747986, -0.4177830577964469, 0.48753482923373187], [-0.0029869021890176588, -0.032216644941125396, -0.08552266230359998], [-0.03454441907417727, 0.11849999388319485, -0.3548170451765558], [-0.7580537772123804, -0.4121230308717977, 0.21789180474590253], [0.44602498263974644, -0.04771345618984809, 0.2186855557735112], [0.02518025496873238, -0.031085308043067722, 0.06887337968724541], [-0.08288815554035338, 0.06848899973574409, 0.015044605590729012], [-0.014221698251080049, -0.02215499191766522, 0.01713599248136595], [0.0050191022804334535, 0.03989966740718119, -0.054043718336954615], [-0.006858983840930853, -0.005213940492639285, -0.07624092777170113], [-0.028513844734074055, -0.06166935377613745, -0.06535215079909057], [-0.2117290242713097, -0.28528983390625495, 0.11035180739823854], [-0.08108776612738147, 0.14472889906610342, 0.05457891921123234], [0.14645174400190286, -0.07614564268138246, -0.05950525608263456], [-0.06252085178508872, 0.10683484654165222, -0.11915567666066557], [0.06973187109732099, 0.040075170922161, 0.06454194471001297], [0.11702052959093463, 0.13490805558282795, 0.07591177512025496], [0.3324406812600661, 0.10881243639781792, -0.1179816594469228], [0.09195144913125188, 0.1887727222821735, -0.07729379459537872], [-0.05372346170311511, -0.04246084630275677, -0.044761315318183593], [-0.21303133954244322, 0.11914852899334, -0.14257220615026156], [0.004537945998667826, 0.023864981336692067, -0.0325450262615652], [-0.20879945768709793, -0.18220920963874457, 0.08573822360884327], [0.12631085160803757, 0.23358556251158175, -0.13246267918234014], [0.03231948907530636, -0.20991048286865485, 0.031834887515045665], [-0.13080709431029502, 0.041997379212070265, -0.05997473955517065], [0.19959696456058548, 0.16674124616965963, 0.23162447913895212], [-0.044214750167078876, 0.012083722967659137, -0.009193031466167768], [0.002360015769117609, 0.06136174697080219, -0.0551954697956472], [0.015451456985548895, -0.008832408509662226, 0.058503605637779094], [0.0243958113352671, 0.0017607944213122381, -0.0052669566438095705], [0.061493027508084185, -0.010462488036430464, 0.002891257144229365], [-0.005861807115912251, -0.037394847097136794, 0.02563621443762367], [-0.08758993224477146, 0.03340516317778766, -0.11904727894323883], [-0.056415664025637226, -0.09130882755882214, -0.06056357364542375], [0.004991848584875499, -0.04694803872120628, -0.05458442137241101], [0.046936417334043835, -0.08415432109832229, 0.06016191587938], [0.05312861123101243, 0.1032351990011844, -0.029114403055623784], [-0.09357438099069453, 0.038557500034052554, 0.1439082542974064], [0.07174170258955244, -0.09889779906416943, -0.07130307235727064], [-0.13437953957727197, 0.23469915879649322, 0.0860740611290112], [-0.004501744863436128, -0.046995347022929526, -0.003935125106166121], [0.04304957754887567, 0.001135450663424903, -0.05876009890842641], [-0.06067989036118242, 0.015919809172608993, 0.022011884304952416], [-0.005288913866457206, 0.02340305690801828, -0.007892258857046969], [0.00239755387809366, 0.037012421184184886, 0.023623091933098448], [0.016036845797306926, -0.005984911544526861, -0.02080367141659448], [0.07550687776398451, -0.08135454381144688, -0.05322646742468561], [0.2380636018020892, -0.18529031705467197, -0.21094668894259513], [-0.24050707558609466, 0.08632042425244169, 0.13963904002135344], [0.02030477452168264, -0.17186596937589693, -9.830870786358087E-4], [0.05008267650897489, 0.15851798346675122, -0.041751324621042314], [-0.01672255906195849, -0.018629032199338057, 0.18882455572580073], [0.024450010193980465, -0.10035360920556803, -0.09261793054281159], [-0.21275689997038133, 0.2521194124647354, 0.012121878141440272], [-0.0053778740425237375, -0.04052151446450638, -0.020201519010964952], [0.027991550798636047, 0.007428997454628829, -0.06670809928619947], [-0.050811584309982456, 0.01855760694814938, 0.024975286609309727], [0.005633441715963426, 0.018441907297195796, 0.0030317422315205575], [0.008666160966758702, 0.03775181908687891, 0.02663061437101939], [0.013363361107205747, -0.011251302545598437, 0.0025460608078509677], [0.07878544591753939, -0.09114057455530207, -0.07099849945389372], [0.07369908357335157, -0.05744395110124556, 0.050180275592312626]]

null

-51,497.797258

null

0.889926

0.192292

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C19H40I1In1N1O8", "data_id": "elytes", "homo_energy": [-4.752740683015983], "homo_lumo_gap": [5.976790460550094], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [135.9999812472, 135.9999812472, 271.9999624944], "lowdin_charges": [-0.072619, -0.150922, -0.525263, 0.096469, -0.029033, -0.247398, -0.290401, 0.210542, -0.079398, -0.329888, -0.392538, -0.030972, 0.078758, 0.068475, 0.068206, 0.079585, 0.115776, 0.08916, 0.114477, 0.016756, 0.023737, -0.10836, 0.025357, 0.025993, 0.093121, 0.075447, 0.051459, 0.037203, 0.106973, -0.525368, -0.004312, -0.239556, -0.061996, 0.00612, 0.110008, 0.122118, 0.063001, 0.076452, 0.081724, 0.07887, 0.089087, 0.065915, 0.101913, -0.512196, -0.005179, -0.23028, -0.060161, 0.011286, 0.102923, 0.12429, 0.07004, 0.06744, 0.082273, 0.098526, 0.09609, 0.030737, 0.095646, -0.507739, -0.006277, -0.229832, -0.059871, 0.018966, 0.11321, 0.124483, 0.069676, 0.083057, 0.076461, 0.098818, 0.093269, 0.069668], "mulliken_charges": [-1.157127, 0.245477, 0.361691, -0.619559, -0.410658, -0.475762, -0.932009, 0.787526, -0.52997, -0.770434, -0.301042, -0.540637, 0.302887, 0.317241, 0.297641, -0.109108, 0.357695, 0.407716, 0.286495, 0.183233, 0.379018, -0.384895, 0.310006, 0.18632, 0.187221, 0.248005, 0.214138, 0.171997, -0.579522, 0.726591, -0.372659, -0.409861, -0.809204, -0.88987, 0.338193, 0.348533, 0.128375, 0.374894, 0.282957, 0.172041, 0.389884, 0.294909, -0.545678, 0.884497, -0.386738, -0.428341, -0.911393, -0.654038, 0.303698, 0.395681, 0.249303, 0.234854, 0.376857, 0.287567, 0.317955, -0.103631, -0.599016, 0.877762, -0.324482, -0.483503, -0.911476, -1.166459, 0.400382, 0.341052, 0.268269, 0.375069, 0.238583, 0.260482, 0.349925, 0.344452], "n_basis": 1535, "n_scf_steps": 15, "nl_energy": 28.072320064486235, "num_atoms": 70, "num_ecp_electrons": 56, "num_electrons": 272, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/tetrahydroindate_mol1838_solv9_-1_1/step4/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "10276020244998931363549122358905347144753344774153389655282838691248187097248526906714773687963924293120448932707914452503125534707390998577826554775347272", "id": "MD_1027602024499893136354912"}

MD_1027602024499893136354912

2025-06-18T12:48:11

13037898121558950798062522124487003132132082808401178554367842545490248861981602542700376484301928571050299234832236701256076130971179409497387176578997365

PO_1303789812155895079806252

null

[ "OMol25_train_4M_data0074_41588" ]

[ "DS_k8m3sm6ves4u_0" ]

2025-06-18T12:48:01

10014610158330509570573947450215851894194122133401131319053288864194018848048101668698693389358634354268410231359721891032213731703540569617888817088078132

CO_1001461015833050957057394

OMol25_train_4M

[ "Daniel S. Levine", "Muhammed Shuaibi", "Evan Walter Clark Spotte-Smith", "Michael G. Taylor", "Muhammad R. Hasyim", "Kyle Michel", "Ilyes Batatia", "Gábor Csányi", "Misko Dzamba", "Peter Eastman", "Nathan C. Frey", "Xiang Fu", "Vahe Gharakhanyan", "Aditi S. Krishnapriyan", "Joshua A. Rackers", "Sanjeev Raja", "Ammar Rizvi", "Andrew S. Rosen", "Zachary Ulissi", "Santiago Vargas", "C. Lawrence Zitnick", "Samuel M. Blau", "Brandon M. Wood" ]

The Train 4M set from OMol25 (~4 million structure training subset). From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.

[ "Ag", "Al", "Ar", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "He", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "Kr", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ne", "Ni", "O", "Os", "P", "Pb", "Pd", "Pm", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Tc", "Te", "Ti", "Tl", "Tm", "V", "W", "Xe", "Y", "Yb", "Zn", "Zr" ]

83

3,986,754

218,680,957

0

3,986,754

0

3,986,754

-68,056.580624

14,453,561,092.560999

0

2025-06-28T06:18:55

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.00007726781623696662, 0.00012065522467966883, 0.0000018520131133320401, 0.00041476405282056636, 0.00009308538008638768, 0.001046620625498726, 0.00008073405312562264, 0.0000768059561766048, 0.00005336541489527138, 0.0029135687384064263, 0.31536548013186166, 0.0001114317420880868, 0.00007101212749860062, 0.00003500076140603318, 0.006592508189910656, 0.00013982927649251143, 0.0001263758874075167, 0.00009163577969891544, 0.00010624153249887232, 0.000015351130917174466, 0.000011738562128205795, 0.00003588332567979387, 0.010901072652613277, 0.00014250897941698692, 0.00006852905806517026, 0.000022343052028988515, 0.00023419048783475006, 0.4953980240721189, 0.0000021492497858421208, 0.00006439518188133775, 0.00008038651486238008, 0.000011770572231399188, 0.0010671116644143824, 0.00010103760429400352, 0.00020845893773914663, 0.00011573024165977104, 0.000001742264188097549, 0.00003498246991849409, 0.0001799562272813723, 0.000032014676065278056, 0.00012672342567075925, 0.00014252727090452598, 0.00006948936116097206, 0.05805382496108246, 0.00013469851423779895, 0.00002831979558238352, 0.000015172788913668418, 0.0000019297519353731383, 0.00006662674336110574, 0.08532467689904978, 0.00006659473325791235, 0.004988518501864796, 0.00011119395275007873, 0.00021660322256592283, 0.000014281078896138176, 0.000015355703789059235, 0.00020024605983409886, 0.00008621235364357766, 0.00010354353808685774, 0.00008072033450996832, 0.00016728479928867333, 0.009765998966247436, 0.00027891317486780523, 0.00006482960471039095, 0.0007323317137303364, 0.0012771116599786967, 0.00002006118895848805, 0.00011783833559865023, 0.00008732356151157689, 0.00005063998325194818, 0.000017568973781288144, 0.00006244256558654076, 0.0002957413434037606, 0.00022616509767697788, 0.00010483308795836301, 0.000015909021287116465, 0.00023834722837800642, 0.0001179983861146172, 0.000002094375323224875, 0.00008623064513111675, 0.000030244974645871887, 0.00007292816081831945, 0.00007229253162633636 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.48550/arXiv.2505.08762', 'source-data': 'https://huggingface.co/facebook/OMol25', 'other': None}

null

10382328551801309838468917688819353282268196554419156605156160996020197214316624755887037769709401024918008582760438565827889056727585001781110723237179842

DS_k8m3sm6ves4u_0

OMol25_train_4M__Levine-Shuaibi-Spotte-Smith-Taylor-Hasyim-Michel-Batatia-Csanyi-Dzamba-Eastman-Frey-Fu-Gharakhanyan-Krishnapriyan-Rackers-Raja-Rizvi-Rosen-Ulissi-Vargas-Zitnick-Blau-Wood__DS_k8m3sm6ves4u_0

C6H8OS

A8B6CD

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

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

[ 0.375, 0.5, 0.0625, 0.0625 ]

4

16

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.039363, 2.221348, -0.453169 ], [ 0.921415, 1.117472, -0.810547 ], [ -1.206397, 1.776867, 0.037122 ], [ 0.403347, -0.115189, -0.515936 ], [ -1.933509, -0.462721, 1.567035 ], [ 0.951807, -1.529525, -0.758809 ], [ -2.214955, -0.745272, -1.260079 ], [ -1.281587, -0.058116, 0.041915 ], [ 0.28224, 3.15759, -0.742096 ], [ 1.802128, 1.414973, -1.270804 ], [ -2.01554, 2.235262, 0.59873 ], [ -2.420625, -1.408311, 1.820378 ], [ -1.053326, -0.192234, 2.203109 ], [ 0.505218, -2.143742, -1.499783 ], [ 1.309238, -2.189372, 0.02261 ], [ 1.921537, -1.164729, -1.273748 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

10524840817145286781133356303590461699486643389861883230347724657284699029435310971216454251900396524846352908431211878920325006941122584547370445320292372

1

ORCA

ωB97M-V

null

[[-0.9316818265612669, -3.1953645750549784, 0.07211122156366463], [-3.706383810906866, -1.8045735237269265, 1.5960917001482464], [0.38068013377418275, -0.18588218504688342, 0.2601186292213305], [1.2576032181556018, -1.054835363249949, -0.6293333903846171], [2.1076817209448384, 0.8141336551399169, -0.47075863695579806], [3.432992889059147, 2.6337695250707185, -1.3781927991570855], [3.6268896660606855, 2.7099016951705233, 4.4689132105726], [-4.981693909332671, -1.2952657171119446, -2.9067875855099645], [0.13505656251258527, 2.2250459042101385, 0.12084154913022699], [1.7297854236167325, -0.21374070695795638, -0.686492206123846], [0.06507236333205128, 0.1593607911463642, -0.5978199936330211], [0.48424721079636907, 0.07350198279019377, -0.8886479327428538], [-0.9888267069203143, -0.029750853980002663, 0.22757236883015516], [-1.1861523587775131, -0.1099453159578883, -0.585981193970914], [-0.46670426407604904, 0.46940032305360296, 0.7925984019748261], [-0.9585663630995791, -1.1957555326507947, 0.6057666570370498]]

null

-19,227.64531

null

6.361531

2.493281

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C6H8O1S1", "data_id": "reactivity", "homo_energy": [-8.237240297594282, -8.237811736700793], "homo_lumo_gap": [7.188703959917339, 7.189384244567949], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [33.999993573774, 33.999993574496, 67.99998714827], "lowdin_charges": [-0.090347, -0.036638, -0.153724, -0.373019, -0.277262, -0.06434, -0.453715, 0.923573, 0.082272, 0.0915, 0.093097, 0.007131, 0.013339, 0.062074, 0.073311, 0.102749], "lowdin_spins": [-0.000162, 0.00021, 0.000278, -0.000235, -0.000133, -3.1e-05, 2.5e-05, 5.7e-05, -1.4e-05, 1.7e-05, 1e-05, -1e-06, -4e-06, -8e-06, -9e-06, 0.0], "mulliken_charges": [-0.352171, -0.319769, -0.589724, 0.26182, -0.903053, -1.013051, -0.627442, 0.681859, 0.461362, 0.46984, 0.439668, 0.308395, 0.280236, 0.325872, 0.306592, 0.269564], "mulliken_spins": [-0.000331, 0.000461, 0.000427, -0.000494, -0.000195, -9e-06, 2.3e-05, 0.000119, -1.4e-05, 2.3e-05, 5e-06, 1.5e-05, -7e-06, -1.3e-05, -1.5e-05, 7e-06], "n_basis": 380, "n_scf_steps": 26, "nbo_charges": [-0.1774, -0.19397, -0.37529, -0.19228, -0.96414, -0.65755, -0.82285, 1.5086, 0.22452, 0.2266, 0.25685, 0.2543, 0.2023, 0.25246, 0.24106, 0.2168], "nbo_spins": [-0.00039, 0.00043, 0.00047, -0.00042, -0.00018, 3e-05, 2e-05, 7e-05, 1e-05, -1e-05, -2e-05, 1e-05, 1e-05, -2e-05, -2e-05, 0.0], "nl_energy": 7.122088310263707, "num_atoms": 16, "num_ecp_electrons": 0, "num_electrons": 68, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 1e-06, "s_squared_dev": 1e-06, "source": "ani1xbb/aniBB_016_192437_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": "2221439832038169019299249992467527078392340727806518171959090206560526901304652972287866304272146698864364376452336760738547031588504756843321636833448262", "id": "MD_2221439832038169019299249"}

MD_2221439832038169019299249

2025-06-18T12:48:10

3045444132595553284161599098642343272307524686195443485884262684403469196616335491015154809973548705382950143119413602173031525396899551106709047445590051

PO_3045444132595553284161599

null

[ "OMol25_train_4M_data0074_40189" ]

[ "DS_k8m3sm6ves4u_0" ]

2025-06-18T12:48:00

10019496581597033595086039072502163026164506167278718340821712553466916298869778501909614835042242860196172900150107482019784162630482510432140672536027733

CO_1001949658159703359508603

OMol25_train_4M

[ "Daniel S. Levine", "Muhammed Shuaibi", "Evan Walter Clark Spotte-Smith", "Michael G. Taylor", "Muhammad R. Hasyim", "Kyle Michel", "Ilyes Batatia", "Gábor Csányi", "Misko Dzamba", "Peter Eastman", "Nathan C. Frey", "Xiang Fu", "Vahe Gharakhanyan", "Aditi S. Krishnapriyan", "Joshua A. Rackers", "Sanjeev Raja", "Ammar Rizvi", "Andrew S. Rosen", "Zachary Ulissi", "Santiago Vargas", "C. Lawrence Zitnick", "Samuel M. Blau", "Brandon M. Wood" ]

The Train 4M set from OMol25 (~4 million structure training subset). From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.

[ "Ag", "Al", "Ar", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "He", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "Kr", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ne", "Ni", "O", "Os", "P", "Pb", "Pd", "Pm", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Tc", "Te", "Ti", "Tl", "Tm", "V", "W", "Xe", "Y", "Yb", "Zn", "Zr" ]

83

3,986,754

218,680,957

0

3,986,754

0

3,986,754

-68,056.580624

14,453,561,092.560999

0

2025-06-28T06:18:55

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.00007726781623696662, 0.00012065522467966883, 0.0000018520131133320401, 0.00041476405282056636, 0.00009308538008638768, 0.001046620625498726, 0.00008073405312562264, 0.0000768059561766048, 0.00005336541489527138, 0.0029135687384064263, 0.31536548013186166, 0.0001114317420880868, 0.00007101212749860062, 0.00003500076140603318, 0.006592508189910656, 0.00013982927649251143, 0.0001263758874075167, 0.00009163577969891544, 0.00010624153249887232, 0.000015351130917174466, 0.000011738562128205795, 0.00003588332567979387, 0.010901072652613277, 0.00014250897941698692, 0.00006852905806517026, 0.000022343052028988515, 0.00023419048783475006, 0.4953980240721189, 0.0000021492497858421208, 0.00006439518188133775, 0.00008038651486238008, 0.000011770572231399188, 0.0010671116644143824, 0.00010103760429400352, 0.00020845893773914663, 0.00011573024165977104, 0.000001742264188097549, 0.00003498246991849409, 0.0001799562272813723, 0.000032014676065278056, 0.00012672342567075925, 0.00014252727090452598, 0.00006948936116097206, 0.05805382496108246, 0.00013469851423779895, 0.00002831979558238352, 0.000015172788913668418, 0.0000019297519353731383, 0.00006662674336110574, 0.08532467689904978, 0.00006659473325791235, 0.004988518501864796, 0.00011119395275007873, 0.00021660322256592283, 0.000014281078896138176, 0.000015355703789059235, 0.00020024605983409886, 0.00008621235364357766, 0.00010354353808685774, 0.00008072033450996832, 0.00016728479928867333, 0.009765998966247436, 0.00027891317486780523, 0.00006482960471039095, 0.0007323317137303364, 0.0012771116599786967, 0.00002006118895848805, 0.00011783833559865023, 0.00008732356151157689, 0.00005063998325194818, 0.000017568973781288144, 0.00006244256558654076, 0.0002957413434037606, 0.00022616509767697788, 0.00010483308795836301, 0.000015909021287116465, 0.00023834722837800642, 0.0001179983861146172, 0.000002094375323224875, 0.00008623064513111675, 0.000030244974645871887, 0.00007292816081831945, 0.00007229253162633636 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.48550/arXiv.2505.08762', 'source-data': 'https://huggingface.co/facebook/OMol25', 'other': None}

null

10382328551801309838468917688819353282268196554419156605156160996020197214316624755887037769709401024918008582760438565827889056727585001781110723237179842

DS_k8m3sm6ves4u_0

OMol25_train_4M__Levine-Shuaibi-Spotte-Smith-Taylor-Hasyim-Michel-Batatia-Csanyi-Dzamba-Eastman-Frey-Fu-Gharakhanyan-Krishnapriyan-Rackers-Raja-Rizvi-Rosen-Ulissi-Vargas-Zitnick-Blau-Wood__DS_k8m3sm6ves4u_0

C32H25Cl2FNO16P

C32Cl2FH25NO16P

A32B25C16D2EFG

[ 6, 6, 17, 6, 17, 6, 6, 6, 6, 6, 15, 8, 8, 6, 6, 8, 7, 6, 6, 6, 9, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 6, 6, 8, 8, 8, 1, 1, 1, 1, 6, 6, 6, 8, 6, 6, 6, 8, 8, 8, 1, 1, 1, 1, 6, 6, 6, 8, 6, 6, 6, 8, 8, 8, 1, 1, 1, 1 ]

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

[ 0.41025641025641024, 0.02564102564102564, 0.01282051282051282, 0.32051282051282054, 0.01282051282051282, 0.20512820512820512, 0.01282051282051282 ]

7

78

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 8.795639, 1.59433, 0.34475 ], [ 7.263106, 1.685662, 0.097453 ], [ 6.211711, 0.883755, 1.329478 ], [ 6.684692, 2.320909, -0.957697 ], [ 7.674599, 3.144821, -2.184502 ], [ 5.129998, 2.254154, -1.02509 ], [ 4.600014, 1.080785, -1.738056 ], [ 3.163656, 0.915344, -1.815448 ], [ 2.322969, 1.941937, -1.165283 ], [ 2.809881, 3.127696, -0.481009 ], [ 1.629415, 4.385058, 0.253182 ], [ 0.875198, 3.642115, 1.573221 ], [ 0.531183, 4.740564, -0.978142 ], [ 4.275222, 3.272951, -0.409826 ], [ 0.881324, 1.397555, -1.429823 ], [ -0.156766, 1.972373, -1.494095 ], [ 1.036546, -0.040414, -1.657225 ], [ 1.390822, -0.840589, -0.44821 ], [ 0.317594, -1.989477, -0.126702 ], [ -0.475222, -1.588434, 1.162589 ], [ -0.494712, -2.220759, -1.247981 ], [ 2.266023, -0.196638, -2.443544 ], [ 2.466988, -0.997964, -3.303833 ], [ 9.171284, 2.591706, 0.671516 ], [ 9.294677, 1.199465, -0.575782 ], [ 8.972449, 0.824539, 1.1427 ], [ 5.271354, 0.327844, -2.216352 ], [ -0.077818, 3.840174, 1.501683 ], [ 0.075232, 5.575886, -0.701152 ], [ 4.705071, 4.150845, 0.128723 ], [ 1.532856, -0.196985, 0.46791 ], [ 2.371659, -1.388706, -0.56361 ], [ 0.870434, -2.950609, 0.071359 ], [ 0.263542, -1.244672, 1.928349 ], [ -1.057608, -2.469675, 1.579889 ], [ -1.158193, -0.741207, 0.870643 ], [ 0.114945, -4.393669, -5.766438 ], [ 0.171251, -3.240004, -5.087217 ], [ -1.044552, -2.388112, -4.896065 ], [ -0.95758, -1.357477, -4.259274 ], [ -2.3001, -2.83956, -5.498676 ], [ -2.35123, -3.988639, -6.177606 ], [ -1.143346, -4.852531, -6.345553 ], [ -1.243042, -5.902283, -6.958379 ], [ -3.49445, -4.42429, -6.743514 ], [ 1.315704, -2.796948, -4.548095 ], [ 0.984594, -5.019786, -5.910447 ], [ -3.16792, -2.207597, -5.36924 ], [ -3.266348, -5.272435, -7.170125 ], [ 1.093196, -1.945986, -4.108693 ], [ -3.323116, 4.706249, 1.09267 ], [ -4.477123, 4.538781, 1.748202 ], [ -5.242409, 5.703114, 2.292375 ], [ -6.296582, 5.507125, 2.865474 ], [ -4.678076, 7.039958, 2.111757 ], [ -3.523497, 7.205656, 1.459743 ], [ -2.773738, 6.043668, 0.893061 ], [ -1.732555, 6.241866, 0.289192 ], [ -2.983242, 8.42576, 1.283211 ], [ -5.0023, 3.319714, 1.947063 ], [ -2.761259, 3.872593, 0.691708 ], [ -5.231242, 7.872157, 2.524567 ], [ -2.157161, 8.277513, 0.785085 ], [ -5.832363, 3.469408, 2.440011 ], [ -1.739811, -4.07926, 5.220494 ], [ -2.414545, -4.534273, 6.281073 ], [ -3.439678, -5.614951, 6.150169 ], [ -4.016583, -6.011964, 7.145002 ], [ -3.708269, -6.148183, 4.81578 ], [ -3.035879, -5.690569, 3.755027 ], [ -1.991904, -4.629457, 3.890771 ], [ -1.390292, -4.254676, 2.899876 ], [ -3.267005, -6.163702, 2.517076 ], [ -2.20272, -4.042951, 7.514542 ], [ -0.994682, -3.299874, 5.302449 ], [ -4.464021, -6.916766, 4.731309 ], [ -2.656604, -5.675721, 1.931551 ], [ -2.809286, -4.536237, 8.1 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

13116057964292382706753338130934123404844390422297086929127419436318592489978316782283358579081711094486843263589127997245267859098103496664517624115730821

1

ORCA

ωB97M-V

null

[[-0.9706768255421253, -0.8338504183244199, 0.28729267199736214], [0.6172705961982639, 0.42657314594489365, -0.646871709118899], [0.9741167047201431, 0.6648174963128058, -0.996848960762966], [-1.1008564677897823, -0.7881060673496675, 1.7511079951123374], [-0.9443062525643824, -0.6344144562558947, 0.9157657197774883], [-0.619432019944278, -0.015907005077903463, -1.0340540090104717], [-1.5310649481897045, 1.2858428290058825, 0.45887366027744364], [1.4690890674716406, 2.249383814297862, 0.8971863612949597], [1.0494954901150049, -1.0680179757913317, -0.9245397128189358], [0.4137161893543949, -2.6219880610134174, -1.4773767106025466], [1.0676219744526678, 2.368860261813037, 0.48188477819009823], [-0.44607933576466113, -0.23056503029068695, -1.8139334712228699], [0.36548748405230025, -0.5738115961512137, 1.4749160618481327], [-1.1599829489262283, -1.5159277314561457, -0.9298741866368353], [1.1657529676523843, 0.14908558227827728, 0.8646576358286622], [0.24247155281515223, -0.19681533926339306, 0.2748565021818648], [0.6197157154884162, -0.8127618172340769, -0.7359722160065205], [-0.5291347158671926, -1.1645125131279606, 1.006388319850988], [0.6365340224392971, 0.32375328297959904, 0.7926324948053072], [-0.5103145992665465, -0.4850145823035603, -0.8500245096187912], [0.4024815989806009, 0.22890085793343773, 1.056451096019999], [0.1715019525629634, 2.0697380461256447, 1.3961482022775382], [0.3513825138935156, 0.721457052018555, 0.6740268285742413], [-0.06872991212006299, -0.830896991901078, -0.39538921037714636], [-0.33334817790007887, 0.7295734082439822, 0.6873843275657987], [-0.10633738946461892, 0.9214979432843327, -0.6247269501925847], [-0.5042869559842674, 0.8789425318001964, 0.5582736472488187], [0.32445401148784103, -0.2719012245641078, 0.15639265801183458], [0.43277166475611434, -0.9171468136554046, -0.30624458335596133], [-0.3031941749140869, -0.9116211525920628, -0.5787924404137319], [-0.2791079244227045, -0.44434533224030304, -0.9726703048170219], [-0.8215224405380809, 0.7945243640756329, -0.20855890525724866], [-0.48406353117272183, 0.8925663456772156, -0.29626386866610155], [-0.6603837828441305, -0.28625631165722054, -0.5725755125024927], [0.6794360186556231, 1.280714557677016, -0.5885697294061817], [0.5806499083211741, -0.7711706723520215, 0.5227481465566222], [-0.3522703158818327, -0.23570245474749557, -0.2203669545232357], [1.1226549505163093, -0.2856055653981905, 0.13692236079489625], [-0.6144206309739082, 0.23536414896810734, -0.009051877892004397], [0.30846123440203066, -0.09592431803466239, -0.1003214189915694], [0.14071196145119633, 0.14151959643691941, 0.14039134486288715], [-0.8311034515004463, 0.27571041702796933, -0.07233377627003222], [0.7874838089158056, -0.1799776976152861, 0.09336231638601339], [-0.3988292438213653, 0.11818025147002624, -0.051566203144535264], [0.7622410247134913, -0.23638924787555604, 0.07958629319040653], [-1.565897690794058, -0.10439034431630495, -0.4490021146360169], [-0.007135788828078909, 0.02419588233841931, 0.0213048823045254], [0.007284450024037488, -0.021089578109617556, 0.0011938147095725987], [-0.0493080030682568, 0.040923480762952665, 0.018385343023396266], [0.4224301214214807, -0.2143430136297872, 0.0654233703620109], [0.34986510011574257, 0.2518200846122017, -0.1150187713632364], [0.1394469271787034, -0.9535389304442771, -0.15898417592699352], [-0.16003627141966476, 0.7044169102702458, 0.15806269248473212], [0.12351539377479778, -0.3610342301981304, -0.08501168122292187], [-0.20095327300216403, -0.21846582928083358, 0.09075922850575907], [-0.13720204541780137, 0.904593967169679, 0.16402991483817986], [-0.028897967575239946, -0.77381469219768, -0.09111100686672503], [0.05877393144447375, 0.43213608800687603, 0.12813787765176238], [0.14323884182802255, -0.8674253257456733, -0.18524907655686543], [-0.12344186021885839, 0.8951611546046683, 0.15703481678566047], [-0.06334411907920731, -0.007026259825176185, -0.05149215536792496], [0.01986578433493121, -0.003520354713014305, -0.019815544975383802], [-0.03944483922376589, 0.12229381114899633, 0.026289017579337326], [0.015663315901961676, -0.09664211866917842, -0.03389696382744103], [0.0579968925886695, -0.020744073240836616, -0.3456915308844779], [0.5142852570210721, 0.6301860711011115, 0.4523947883564456], [-0.4226226970627346, -0.48522669833030857, -0.338920633044473], [0.22669557116419534, 0.28092677435776187, 0.14748177942779228], [-0.028602444955670957, 0.028626767593404753, 0.3191236000132418], [-0.5350002767940026, -0.6108325019764685, -0.45874793332340735], [0.36461505726204313, 0.4569346883936628, 0.3663865988953773], [-0.2376124760075044, -0.3399310252407339, -0.08296796258847781], [0.5127034113932347, 0.5841118475659737, 0.4469814330876294], [-0.47544169602779524, -0.5901624250901751, -0.4367613486754635], [-0.01191382445799219, -0.02026101434258864, 0.017717936014628916], [0.02160477579979708, 0.008096815839932901, -0.013446047791087238], [-0.06984952478682402, -0.08262610868646028, -0.0466891800354728], [0.06266375370953316, 0.05827472601715936, 0.03177698626750178]]

null

-104,886.860834

null

3.037865

0.950392

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C32Cl2F1H25N1O16P1", "data_id": "elytes", "homo_energy": [-8.481190373302734], "homo_lumo_gap": [6.535168101770111], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [205.000024273405, 205.000024273405, 410.000048546809], "lowdin_charges": [-0.123631, -0.647167, 0.635958, -0.647019, 0.651956, -0.241016, 0.054784, -0.03208, -0.04179, -0.241789, 0.88352, -0.310288, -0.311423, -0.007735, -0.3342, 0.161273, 0.024435, -0.084765, -0.318134, -0.044249, -0.031128, -0.323989, 0.153345, 0.088379, 0.079914, 0.069133, 0.138081, 0.032439, 0.024835, 0.118562, 0.136379, 0.140538, 0.143103, 0.083037, 0.05963, 0.095828, 0.070171, -0.222841, -0.308853, 0.11994, 0.076237, -0.235057, -0.323609, 0.095778, 0.095185, 0.081385, 0.132917, 0.13483, 0.115013, 0.073719, 0.078493, -0.225077, -0.310868, 0.12008, 0.080748, -0.226351, -0.298531, 0.084686, 0.1093, 0.116082, 0.137608, 0.138856, 0.118828, 0.122164, 0.078, -0.229806, -0.314293, 0.114304, 0.077588, -0.228286, -0.303907, 0.090257, 0.108854, 0.107306, 0.136899, 0.137672, 0.119964, 0.119891], "mulliken_charges": [-1.140476, 0.322358, -0.184156, -0.554766, -0.181616, 0.225338, -0.187624, 0.212253, 0.387974, 0.678726, 0.094984, -0.452319, -0.441497, -0.351108, -0.070268, -0.526943, 0.177147, -0.70511, 0.317456, -0.901659, -0.286693, -0.017436, -0.649985, 0.281575, 0.327753, 0.353703, 0.452972, 0.281591, 0.365642, 0.358151, 0.412358, 0.406458, 0.233989, 0.377544, 0.07865, 0.29972, -0.725587, 0.287337, 0.989203, -0.506391, -1.101053, 0.343446, 0.986498, -0.629628, -0.577177, -0.530613, 0.441056, 0.419404, 0.346274, 0.317839, -1.004504, 0.478132, 0.834272, -0.600642, -0.862628, 0.28327, 0.822302, -0.590474, -0.572712, -0.557569, 0.638053, 0.426599, 0.340459, 0.353175, -0.961911, 0.418485, 0.901002, -0.607229, -0.90787, 0.394337, 0.903795, -0.598219, -0.565093, -0.561447, 0.430857, 0.417482, 0.342328, 0.350453], "n_basis": 2261, "n_scf_steps": 16, "nl_energy": 42.70993488349617, "num_atoms": 78, "num_ecp_electrons": 0, "num_electrons": 410, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/phthalimide_mol2042_solv2_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": "12339677708909472981304632377087763446094206513756337584241291057670853706688310026915096302393087308119403913589191697892002653828848336940421903168492405", "id": "MD_1233967770890947298130463"}

MD_1233967770890947298130463

2025-06-18T12:48:10

1303976884663462523843659373868789136956879018604878519196402233350412513066726201335354685452705989716637581764422010826956972314176756831310067964167012

PO_1303976884663462523843659

null

[ "OMol25_train_4M_data0074_40348" ]

[ "DS_k8m3sm6ves4u_0" ]

2025-06-18T12:48:00

10021383734521786025154544239139133920266452721411241558559198533471976502417983121031325545938691750476148943628876247863017269044957359979580709453947296

CO_1002138373452178602515454

OMol25_train_4M

[ "Daniel S. Levine", "Muhammed Shuaibi", "Evan Walter Clark Spotte-Smith", "Michael G. Taylor", "Muhammad R. Hasyim", "Kyle Michel", "Ilyes Batatia", "Gábor Csányi", "Misko Dzamba", "Peter Eastman", "Nathan C. Frey", "Xiang Fu", "Vahe Gharakhanyan", "Aditi S. Krishnapriyan", "Joshua A. Rackers", "Sanjeev Raja", "Ammar Rizvi", "Andrew S. Rosen", "Zachary Ulissi", "Santiago Vargas", "C. Lawrence Zitnick", "Samuel M. Blau", "Brandon M. Wood" ]

The Train 4M set from OMol25 (~4 million structure training subset). From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.

[ "Ag", "Al", "Ar", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "He", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "Kr", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ne", "Ni", "O", "Os", "P", "Pb", "Pd", "Pm", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Tc", "Te", "Ti", "Tl", "Tm", "V", "W", "Xe", "Y", "Yb", "Zn", "Zr" ]

83

3,986,754

218,680,957

0

3,986,754

0

3,986,754

-68,056.580624

14,453,561,092.560999

0

2025-06-28T06:18:55

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.00007726781623696662, 0.00012065522467966883, 0.0000018520131133320401, 0.00041476405282056636, 0.00009308538008638768, 0.001046620625498726, 0.00008073405312562264, 0.0000768059561766048, 0.00005336541489527138, 0.0029135687384064263, 0.31536548013186166, 0.0001114317420880868, 0.00007101212749860062, 0.00003500076140603318, 0.006592508189910656, 0.00013982927649251143, 0.0001263758874075167, 0.00009163577969891544, 0.00010624153249887232, 0.000015351130917174466, 0.000011738562128205795, 0.00003588332567979387, 0.010901072652613277, 0.00014250897941698692, 0.00006852905806517026, 0.000022343052028988515, 0.00023419048783475006, 0.4953980240721189, 0.0000021492497858421208, 0.00006439518188133775, 0.00008038651486238008, 0.000011770572231399188, 0.0010671116644143824, 0.00010103760429400352, 0.00020845893773914663, 0.00011573024165977104, 0.000001742264188097549, 0.00003498246991849409, 0.0001799562272813723, 0.000032014676065278056, 0.00012672342567075925, 0.00014252727090452598, 0.00006948936116097206, 0.05805382496108246, 0.00013469851423779895, 0.00002831979558238352, 0.000015172788913668418, 0.0000019297519353731383, 0.00006662674336110574, 0.08532467689904978, 0.00006659473325791235, 0.004988518501864796, 0.00011119395275007873, 0.00021660322256592283, 0.000014281078896138176, 0.000015355703789059235, 0.00020024605983409886, 0.00008621235364357766, 0.00010354353808685774, 0.00008072033450996832, 0.00016728479928867333, 0.009765998966247436, 0.00027891317486780523, 0.00006482960471039095, 0.0007323317137303364, 0.0012771116599786967, 0.00002006118895848805, 0.00011783833559865023, 0.00008732356151157689, 0.00005063998325194818, 0.000017568973781288144, 0.00006244256558654076, 0.0002957413434037606, 0.00022616509767697788, 0.00010483308795836301, 0.000015909021287116465, 0.00023834722837800642, 0.0001179983861146172, 0.000002094375323224875, 0.00008623064513111675, 0.000030244974645871887, 0.00007292816081831945, 0.00007229253162633636 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.48550/arXiv.2505.08762', 'source-data': 'https://huggingface.co/facebook/OMol25', 'other': None}

null

10382328551801309838468917688819353282268196554419156605156160996020197214316624755887037769709401024918008582760438565827889056727585001781110723237179842

DS_k8m3sm6ves4u_0

OMol25_train_4M__Levine-Shuaibi-Spotte-Smith-Taylor-Hasyim-Michel-Batatia-Csanyi-Dzamba-Eastman-Frey-Fu-Gharakhanyan-Krishnapriyan-Rackers-Raja-Rizvi-Rosen-Ulissi-Vargas-Zitnick-Blau-Wood__DS_k8m3sm6ves4u_0

C24H42BrN6PPtSi

BrC24H42N6PPtSi

A42B24C6DEFG

[ 78, 6, 7, 6, 6, 7, 6, 15, 6, 7, 6, 6, 7, 6, 6, 7, 6, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 14, 35, 6, 6, 6, 6, 6, 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 ]

[ "Br", "C", "H", "N", "P", "Pt", "Si" ]

[ 0.013157894736842105, 0.3157894736842105, 0.5526315789473685, 0.07894736842105263, 0.013157894736842105, 0.013157894736842105, 0.013157894736842105 ]

7

76

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.248596, 0.072975, 0.044514 ], [ 1.272181, 1.511993, 5.228955 ], [ 0.606074, 0.73391, 4.181338 ], [ -0.283806, -0.282719, 4.392688 ], [ -0.681408, -0.71993, 3.163583 ], [ -0.039982, 0.025002, 2.216138 ], [ 0.732425, 0.900922, 2.844166 ], [ 1.914564, 2.031213, 2.04459 ], [ 2.579127, 0.834672, 0.842448 ], [ 1.873364, 0.0395, 0.045821 ], [ 2.75514, -0.694651, -0.696228 ], [ 4.019908, -0.33397, -0.338346 ], [ 3.897915, 0.626252, 0.627709 ], [ 5.015783, 1.296203, 1.29819 ], [ 0.753928, 2.852505, 0.906875 ], [ 0.006895, 2.242234, -0.003247 ], [ -0.615096, 3.205767, -0.74454 ], [ -0.230462, 4.425477, -0.271106 ], [ 0.631645, 4.192779, 0.764536 ], [ 1.275583, 5.223754, 1.582434 ], [ 0.888549, 1.192959, 6.192674 ], [ 2.346663, 1.346464, 5.202194 ], [ 1.066118, 2.571418, 5.100058 ], [ -0.553245, -0.615661, 5.380636 ], [ -1.360198, -1.515686, 2.908997 ], [ 2.438233, -1.422032, -1.423628 ], [ 4.977614, -0.678404, -0.689044 ], [ 5.942335, 0.898737, 0.897169 ], [ 4.981832, 2.367096, 1.114748 ], [ 4.984308, 1.108181, 2.36836 ], [ -1.270339, 2.969373, -1.564574 ], [ -0.491161, 5.420271, -0.590318 ], [ 0.881943, 6.191993, 1.290274 ], [ 1.060083, 5.058387, 2.634835 ], [ 2.352091, 5.216861, 1.427819 ], [ -7.185854, -1.38145, -1.480357 ], [ -5.665626, -1.151982, -1.645718 ], [ -4.960946, -2.51864, -1.737306 ], [ -5.395841, -0.435488, -2.978673 ], [ -5.15836, -0.096485, -0.166647 ], [ -2.503749, -0.531053, -0.534434 ], [ -5.303981, -0.812932, 1.569058 ], [ -5.153747, -2.341428, 1.580697 ], [ -6.727448, -0.456264, 2.058668 ], [ -4.273447, -0.241512, 2.559082 ], [ -5.237366, 1.779779, -0.355226 ], [ -4.894401, 2.526496, 0.940811 ], [ -4.292358, 2.323592, -1.440514 ], [ -6.696765, 2.112713, -0.743601 ], [ -7.553886, -1.905156, -2.366252 ], [ -7.750686, -0.44962, -1.393441 ], [ -7.41665, -2.001518, -0.611359 ], [ -5.469502, -3.105045, -2.507217 ], [ -4.989885, -3.092774, -0.817493 ], [ -3.919867, -2.413951, -2.038815 ], [ -5.673295, -1.111706, -3.791475 ], [ -4.34016, -0.189927, -3.101945 ], [ -5.985411, 0.472912, -3.098674 ], [ -5.922316, -2.839268, 0.98996 ], [ -5.264874, -2.690001, 2.611005 ], [ -4.173393, -2.661052, 1.222165 ], [ -7.50642, -0.86049, 1.407479 ], [ -6.884118, 0.620447, 2.143721 ], [ -6.873723, -0.889026, 3.051781 ], [ -3.252844, -0.322494, 2.185493 ], [ -4.343221, -0.815412, 3.487845 ], [ -4.464729, 0.798395, 2.808753 ], [ -3.872576, 2.32474, 1.268451 ], [ -5.57848, 2.295629, 1.75671 ], [ -4.977639, 3.599628, 0.746441 ], [ -3.251295, 2.12492, -1.191395 ], [ -4.430879, 3.407434, -1.497683 ], [ -4.491689, 1.915355, -2.427716 ], [ -7.416802, 1.768787, 0.004551 ], [ -6.981144, 1.689683, -1.706554 ], [ -6.797433, 3.198618, -0.818993 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

6665198601171902306791071579293623969449626475443949088823404552372903580349419444761941306407037613629803189738062674155388671272675652365450254089003032

1

ORCA

ωB97M-V

null

[[0.9240073401583482, 0.28753055047972265, 0.2810352234972557], [0.04592098577520812, -0.03361141708888758, -0.06014479233103887], [-0.03418667575342879, 0.04816540473750632, 0.026066719983305175], [0.033887296478828016, 0.007276119649168829, 0.019272990745512145], [0.037848801105411556, -0.010692241832190731, -0.07951867317218254], [-0.2357752683944957, 0.06841927141276938, -0.043123831013754325], [0.1276562585713929, -0.1273159987534552, 0.17654866849342446], [-0.1286573947955775, 0.0198706694313048, 0.018882594412161217], [0.19377521523493674, 0.015472745721324354, 0.023289002763211594], [-0.07174535355631585, -0.08045681736418127, -0.10918298381327192], [-0.05372238183970621, -0.0032522400552045384, 0.006315041215247746], [0.015630045824554132, 0.061019687380516316, 0.06072082232658644], [0.0647729326353834, -0.024591780832948922, -0.018782269959267687], [-0.06275173686632497, -0.005949018941697705, -0.005632053320151983], [0.1495900327564349, 0.17046878039098148, -0.12958756856717718], [-0.2612277517864051, -0.03827658128153726, 0.08596736033979845], [0.03151936171137847, -0.07959791457756897, 7.134297588133284E-4], [0.035207455207241924, 0.017536724650202066, 0.012900151126854699], [-0.0397165020042049, 0.028113061143170852, 0.05217828000911325], [0.05213724519957505, -0.05631122580737646, -0.03994630722203226], [-0.016940331516086673, -0.020141458036603273, -0.00456514827215869], [0.0035286850878829623, -0.03504233894981439, -0.003514955395969805], [-0.03668265146793363, 0.005395511811535772, -0.001056569212508106], [0.01718314651688792, 0.041790148281695624, -0.009328785723286636], [0.004151354898281593, 0.027239760177773225, 8.023385128127695E-4], [-0.02278671201187178, 0.02575253115338234, 0.018817956873828482], [-0.006071043506903417, 0.020662466420364026, 0.024546889368378927], [0.0020400162456135486, -0.015733764133875634, -0.01578755161605228], [-0.009676038942348652, 0.009669714028096524, -0.03175826863508085], [-0.009538124958411984, -0.03161408115895914, 0.009356810749850947], [0.009236483112859224, 0.004801226982171086, 0.023420951787365765], [0.01538743651202125, -0.010580450258336026, 0.03968996821758621], [-0.017050117629324846, -0.00465390275995686, -0.019786800039880228], [-0.0360092280773167, -0.0020307602735372614, 0.0045916820587773785], [0.0029431934319907502, -0.004290862966298067, -0.03391398453164797], [-0.00731982840619574, 0.0331105661554263, 0.06796588304723263], [0.08768094930352162, -0.05764876519446694, -0.0988585640269794], [-0.06366746103707226, 0.007916478650646585, 0.023539325385808052], [-0.14220793222699257, 0.00782705567597624, 0.0031325809050849903], [0.8667853781207321, -0.07316449976387894, -0.08786267488861937], [-1.027857187127465, -0.2652000036250105, -0.24115895313060068], [-0.05278125516781623, -0.06974416097135562, 0.1455090232459331], [-0.07566422928928139, 0.014907977158469607, -6.627276006621144E-4], [-0.010404535366819493, 0.021620253841991316, -0.04813552851652676], [-0.12500036022823668, 0.03289793590800717, 0.02033166826277096], [0.00443021676811327, 0.14661773443447093, -0.04580713731866979], [-0.0563622364979302, 0.013838398162987606, -0.004079158316086558], [-0.13734535871878253, -0.005473056288708217, -0.05193459083317147], [-0.014485699143522579, -0.024728974907946323, 0.058750791514283036], [-0.004703576476766265, 0.004444049304160608, 0.01912263262133958], [-0.0026082300869633593, -0.0434977722856363, -0.022764703367157052], [0.008194620611538996, -0.011503836317079788, -0.049749358670094404], [0.017987233379981767, 0.018758204431869343, -0.0024633741239694753], [-0.027638538308059898, -0.03641093726542754, -0.0188038158053786], [-0.010926160815385328, 0.001272490472221034, -0.023926482128932284], [-0.010685608385536057, 0.017482371525287428, 0.009486702891321502], [-0.001996667443056273, -0.02974509470848853, -0.018188139396104273], [0.018744783272358727, -0.011917681113023975, -0.024106716474084418], [0.017103596579098948, -0.0051830358303179055, 0.022783883798181803], [6.292004129191211E-4, 0.004465183773734797, -0.01201337757987936], [-0.012056674960369544, -0.004306803807096116, 0.007461033402426197], [0.019450602565242666, -0.012305660609221652, 0.04935371728590024], [0.004359151471394224, -0.021296089131052926, 0.016763131072892873], [-0.014403166725842357, 0.007062101005938249, -0.01188831911271531], [-0.028291907092511545, -0.016175993910853767, 0.008207681816579977], [0.006677926742705269, 0.008534931851543796, -0.008722982350893685], [0.01647573313992418, 0.004510435192774419, 0.005806425549655803], [0.00235579915961619, 0.0029054496347463376, -6.721378389396726E-4], [0.02579608564420798, 0.007475945801882438, 0.0015054324361409113], [0.0049528706580209145, -0.012656101996443276, 0.008920134556118585], [-0.026208644888474908, 0.013222618909579101, 0.021937270885604127], [6.705437548598674E-5, -0.01387290237000532, -0.0014836294796945475], [0.013858092814683262, 0.011016920763800026, -1.7030988620367186E-4], [0.017563824079558747, 0.03481536194567701, -0.014608289351466285], [0.0063817356362641, 0.036606906763109355, 0.0075702538729263795], [-0.010765466855727575, -0.011519571469609476, 0.01042685254393676]]

null

-124,953.724179

null

1.088567

0.103545

{"basis_set": "def2-TZVPD", "charge": 2, "composition": "Br1C24H42N6P1Pt1Si1", "data_id": "metal_complexes", "homo_energy": [-14.01217669661562, -14.570255012589367], "homo_lumo_gap": [8.966587077205398, 7.970786405643677], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [155.000062354589, 153.000063070878, 308.000125425467], "lowdin_charges": [0.883459, 0.002267, -0.107013, -0.0134, -0.099681, -0.089278, -0.452454, 1.192805, -0.452451, -0.125941, -0.080899, -0.014224, -0.106757, 0.001947, -0.453113, -0.088617, -0.091721, -0.013999, -0.107404, 0.002183, 0.102126, 0.096543, 0.092845, 0.139021, 0.114832, 0.121472, 0.139547, 0.102287, 0.095249, 0.095206, 0.108498, 0.138785, 0.102139, 0.09223, 0.097127, -0.067596, -0.631355, -0.10618, -0.090102, 0.822675, 0.363063, -0.625493, -0.091334, -0.065245, -0.104707, -0.616665, -0.088174, -0.106992, -0.068538, 0.103269, 0.076873, 0.076835, 0.10031, 0.055936, 0.044043, 0.101288, 0.071075, 0.071977, 0.075386, 0.096703, 0.074733, 0.080384, 0.071571, 0.102836, 0.010417, 0.096854, 0.064998, 0.078462, 0.07161, 0.096576, 0.00886, 0.098974, 0.066749, 0.085502, 0.069138, 0.101668], "lowdin_spins": [1.404208, 0.001139, 0.00129, 0.005335, 0.014157, 0.143703, 0.004861, -3.3e-05, 0.00105, 0.076491, 0.017923, 0.003833, 0.000867, 0.00042, 0.004901, 0.14205, 0.014064, 0.005282, 0.001272, 0.001114, 0.000315, -4.2e-05, -3e-05, 0.000948, 0.001323, 0.002744, 0.000585, 0.000136, 2.6e-05, 2.8e-05, 0.001366, 0.000933, 0.000313, -3e-05, -4.3e-05, -0.000254, 0.000142, 0.002389, 0.000501, 0.000716, 0.135355, -1e-05, 0.000346, -0.000164, 0.00125, 0.000426, 0.000152, 0.001436, -5e-05, -3.2e-05, 7e-06, -1e-06, 0.000143, 2.8e-05, 0.001475, 1.7e-05, 0.000387, 2e-05, 1.5e-05, 1.7e-05, 0.000337, 3e-06, 4e-06, -2.1e-05, 0.001185, 3.6e-05, 3.6e-05, 0.000193, 9e-06, 4e-06, 0.001294, 5.6e-05, 2.1e-05, 1.4e-05, 1e-06, 2e-05], "mulliken_charges": [0.491926, -0.777916, 0.20257, -0.270837, -0.825883, -0.11879, -0.020896, -0.390098, 0.123799, -0.270713, -0.575334, -0.227077, 0.205377, -0.785615, 0.026083, -0.154633, -0.773129, -0.310558, 0.216881, -0.7732, 0.321746, 0.321926, 0.314857, 0.485911, 0.649544, 0.444241, 0.431096, 0.323564, 0.322639, 0.323977, 0.672152, 0.469812, 0.320618, 0.316277, 0.321853, -1.682734, 2.365349, -1.63002, -1.891967, -1.92433, 0.351709, 2.782493, -2.176588, -1.654071, -1.80348, 2.938572, -1.909236, -1.700906, -1.811896, 0.541746, 0.34489, 0.338633, 0.543897, 0.294927, 0.387295, 0.604667, 0.311281, 0.353279, 0.436095, 0.610826, 0.387636, 0.349691, 0.310687, 0.517345, 0.119528, 0.61614, 0.288937, 0.248375, 0.372412, 0.623605, 0.022088, 0.606146, 0.2354, 0.397039, 0.325708, 0.526661], "mulliken_spins": [1.468191, 0.002169, 0.001923, 0.004353, -0.010402, 0.184933, -0.028002, 0.00453, -0.013355, 0.106483, 0.000695, 0.002834, 0.002494, 0.00059, -0.029377, 0.178871, -0.011778, 0.006764, 0.001366, 0.002037, 0.000122, -0.000112, -0.000126, 0.002354, -0.004239, 0.001624, 0.001063, 0.000187, -2.3e-05, -3.6e-05, -0.00234, 0.002376, 0.000119, -8.9e-05, -0.000127, -0.00105, 0.008021, 0.001653, 0.001436, -0.012885, 0.113374, -0.003399, 0.002383, -0.000306, 0.009836, 0.00449, 0.003375, 0.002382, -0.000536, -0.000253, 0.00024, 2.8e-05, 0.000106, 6.1e-05, 0.002733, 5.1e-05, 0.000948, 0.000126, 0.00029, 0.000252, -0.000957, 0.000139, 2.7e-05, -3.9e-05, -0.006488, -0.000171, 0.000637, -0.001664, -7.7e-05, 0.000206, -0.000824, 0.000343, -0.000717, 0.00012, -8.2e-05, 0.000121], "n_basis": 1674, "n_scf_steps": 7, "nl_energy": 30.649774105402173, "num_atoms": 76, "num_ecp_electrons": 60, "num_electrons": 308, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": "s3://opencatalysisdata/archive/hot/omol/metal_organics/outputs_070324/126188_1_2_3/step3/orca.tar.zst", "s_squared": 2.005385, "s_squared_dev": 0.005385, "source": "omol/metal_organics/restart5to6/job_1741348896_ddb9a5d14050/orca.tar.zst", "spin": 3, "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": "7227856932102831163568862447604530267839029236074227690530380588705883155926734253403792097704847687976586894223725442603241241228504393369680184009576789", "id": "MD_7227856932102831163568862"}

MD_7227856932102831163568862

2025-06-18T12:49:09

2093544629327705641163905836842265978310115401897465798977791241072688628194240813804597910262093502558750869966829372812316997551907098574535927238043383

PO_2093544629327705641163905

null

[ "OMol25_train_4M_data0074_42801" ]

[ "DS_k8m3sm6ves4u_0" ]

2025-06-18T12:48:57

10072020098293628882185833638664877318210726375472264344568539684909070049767948190525360610482170500674041014489403788214323821043969709284315758985274389

CO_1007202009829362888218583

OMol25_train_4M

[ "Daniel S. Levine", "Muhammed Shuaibi", "Evan Walter Clark Spotte-Smith", "Michael G. Taylor", "Muhammad R. Hasyim", "Kyle Michel", "Ilyes Batatia", "Gábor Csányi", "Misko Dzamba", "Peter Eastman", "Nathan C. Frey", "Xiang Fu", "Vahe Gharakhanyan", "Aditi S. Krishnapriyan", "Joshua A. Rackers", "Sanjeev Raja", "Ammar Rizvi", "Andrew S. Rosen", "Zachary Ulissi", "Santiago Vargas", "C. Lawrence Zitnick", "Samuel M. Blau", "Brandon M. Wood" ]

The Train 4M set from OMol25 (~4 million structure training subset). From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.

[ "Ag", "Al", "Ar", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "He", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "Kr", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ne", "Ni", "O", "Os", "P", "Pb", "Pd", "Pm", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Tc", "Te", "Ti", "Tl", "Tm", "V", "W", "Xe", "Y", "Yb", "Zn", "Zr" ]

83

3,986,754

218,680,957

0

3,986,754

0

3,986,754

-68,056.580624

14,453,561,092.560999

0

2025-06-28T06:18:55

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.00007726781623696662, 0.00012065522467966883, 0.0000018520131133320401, 0.00041476405282056636, 0.00009308538008638768, 0.001046620625498726, 0.00008073405312562264, 0.0000768059561766048, 0.00005336541489527138, 0.0029135687384064263, 0.31536548013186166, 0.0001114317420880868, 0.00007101212749860062, 0.00003500076140603318, 0.006592508189910656, 0.00013982927649251143, 0.0001263758874075167, 0.00009163577969891544, 0.00010624153249887232, 0.000015351130917174466, 0.000011738562128205795, 0.00003588332567979387, 0.010901072652613277, 0.00014250897941698692, 0.00006852905806517026, 0.000022343052028988515, 0.00023419048783475006, 0.4953980240721189, 0.0000021492497858421208, 0.00006439518188133775, 0.00008038651486238008, 0.000011770572231399188, 0.0010671116644143824, 0.00010103760429400352, 0.00020845893773914663, 0.00011573024165977104, 0.000001742264188097549, 0.00003498246991849409, 0.0001799562272813723, 0.000032014676065278056, 0.00012672342567075925, 0.00014252727090452598, 0.00006948936116097206, 0.05805382496108246, 0.00013469851423779895, 0.00002831979558238352, 0.000015172788913668418, 0.0000019297519353731383, 0.00006662674336110574, 0.08532467689904978, 0.00006659473325791235, 0.004988518501864796, 0.00011119395275007873, 0.00021660322256592283, 0.000014281078896138176, 0.000015355703789059235, 0.00020024605983409886, 0.00008621235364357766, 0.00010354353808685774, 0.00008072033450996832, 0.00016728479928867333, 0.009765998966247436, 0.00027891317486780523, 0.00006482960471039095, 0.0007323317137303364, 0.0012771116599786967, 0.00002006118895848805, 0.00011783833559865023, 0.00008732356151157689, 0.00005063998325194818, 0.000017568973781288144, 0.00006244256558654076, 0.0002957413434037606, 0.00022616509767697788, 0.00010483308795836301, 0.000015909021287116465, 0.00023834722837800642, 0.0001179983861146172, 0.000002094375323224875, 0.00008623064513111675, 0.000030244974645871887, 0.00007292816081831945, 0.00007229253162633636 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.48550/arXiv.2505.08762', 'source-data': 'https://huggingface.co/facebook/OMol25', 'other': None}

null

10382328551801309838468917688819353282268196554419156605156160996020197214316624755887037769709401024918008582760438565827889056727585001781110723237179842

DS_k8m3sm6ves4u_0

OMol25_train_4M__Levine-Shuaibi-Spotte-Smith-Taylor-Hasyim-Michel-Batatia-Csanyi-Dzamba-Eastman-Frey-Fu-Gharakhanyan-Krishnapriyan-Rackers-Raja-Rizvi-Rosen-Ulissi-Vargas-Zitnick-Blau-Wood__DS_k8m3sm6ves4u_0

C4H7NS2

A7B4C2D

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

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

[ 0.2857142857142857, 0.5, 0.07142857142857142, 0.14285714285714285 ]

4

14

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.664909, -0.145675, 0.572229 ], [ 1.039061, 1.317457, 0.671884 ], [ -0.939921, 1.515145, -0.38116 ], [ -0.790866, 0.039767, -0.015809 ], [ 2.120072, -0.85314, -1.472075 ], [ 0.659603, -0.671401, 1.561949 ], [ 0.503928, 1.749233, 1.524519 ], [ 2.06983, 1.577149, 0.662398 ], [ 0.717811, 3.042693, -0.609116 ], [ -1.454265, 1.653191, -1.392524 ], [ -1.653785, 2.007958, 0.500285 ], [ 0.510553, 1.963027, -0.451956 ], [ 1.726138, -1.400598, -0.220982 ], [ -2.124649, -1.012342, 0.052569 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

9245589913507219800764606025607814721065560921974434932150123793210191036792787002036005010739071338475021567537242597254927074557618994868310015906447860

1

ORCA

ωB97M-V

null

[[-1.2067930736634978, -0.7217344226484411, -0.1027430383970614], [0.9568254175961638, 0.7503804735170048, 1.05638974949396], [-0.5929218360543845, 1.1090077910208311, -0.5763834708367441], [-1.8641368867453734, -1.3282605836164174, 1.0124440910039656], [-0.7673261529280688, -0.3025734591422377, 1.5419454462095135], [-0.5416812888607333, 0.8095054634135052, -0.6182995517607444], [0.4754525460839512, -0.34163021602567173, 0.883107410702123], [1.1321596511311123, -0.3696621845690409, 0.7575560630250117], [-0.8365802616000523, -3.2525164488151503, 0.915918340472613], [0.5329343952486425, -0.1768899053306369, 1.554087276112985], [1.9317809704967537, -0.9309616605116647, -2.0319489974621923], [-2.632449469186439, 2.257424580084666, -2.50767732009195], [0.5882679332944277, 0.7509684334321174, -1.6147122991285816], [2.8244679523433636, 1.7469420363470018, -0.269683750764965]]

null

-27,419.841751

null

4.279509

2.132494

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4H7N1S2", "data_id": "ani2x", "homo_energy": [-8.67792869425891], "homo_lumo_gap": [8.022433616317928], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [35.000002154222, 35.000002154222, 70.000004308444], "lowdin_charges": [-0.6547, -0.326843, -0.245823, -0.711202, -0.095432, 0.094862, 0.116633, 0.111959, 0.177108, 0.124872, 0.166304, -0.103105, 0.703675, 0.641691], "mulliken_charges": [-0.021361, -0.613528, -0.479468, 0.058829, 0.143252, 0.222377, 0.296021, 0.382962, 0.270367, 0.331678, 0.231056, -0.410255, -0.21372, -0.19821], "n_basis": 340, "n_scf_steps": 15, "nbo_charges": [-0.43214, -0.24156, -0.34563, -0.01253, 0.1423, 0.26378, 0.1637, 0.21977, 0.39422, 0.24521, 0.2089, -0.63245, -0.00989, 0.03634], "nl_energy": 7.387200023184111, "num_atoms": 14, "num_ecp_electrons": 0, "num_electrons": 70, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani2x/ani2x_014_707607_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": "7488720055918092915088519990400238175915975208763066674353049671335439820500415094559826009938121045807023826283578444714975422971048361127140865524844538", "id": "MD_7488720055918092915088519"}

MD_7488720055918092915088519

2025-06-18T12:49:10

2515857394017305744943707515738414707533767410843818153745033639446413870260548889360554719848234615347615971655635985726620207201190030827086118568960042

PO_2515857394017305744943707

null

[ "OMol25_train_4M_data0074_44400" ]

[ "DS_k8m3sm6ves4u_0" ]

2025-06-18T12:48:58

10080514331933589698631861881684379584698779184482002719628364274289509542892725365590677562869999403290848712440122284459439741066376477107311967280413666

CO_1008051433193358969863186

OMol25_train_4M

[ "Daniel S. Levine", "Muhammed Shuaibi", "Evan Walter Clark Spotte-Smith", "Michael G. Taylor", "Muhammad R. Hasyim", "Kyle Michel", "Ilyes Batatia", "Gábor Csányi", "Misko Dzamba", "Peter Eastman", "Nathan C. Frey", "Xiang Fu", "Vahe Gharakhanyan", "Aditi S. Krishnapriyan", "Joshua A. Rackers", "Sanjeev Raja", "Ammar Rizvi", "Andrew S. Rosen", "Zachary Ulissi", "Santiago Vargas", "C. Lawrence Zitnick", "Samuel M. Blau", "Brandon M. Wood" ]

The Train 4M set from OMol25 (~4 million structure training subset). From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.

[ "Ag", "Al", "Ar", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "He", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "Kr", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ne", "Ni", "O", "Os", "P", "Pb", "Pd", "Pm", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Tc", "Te", "Ti", "Tl", "Tm", "V", "W", "Xe", "Y", "Yb", "Zn", "Zr" ]

83

3,986,754

218,680,957

0

3,986,754

0

3,986,754

-68,056.580624

14,453,561,092.560999

0

2025-06-28T06:18:55

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.00007726781623696662, 0.00012065522467966883, 0.0000018520131133320401, 0.00041476405282056636, 0.00009308538008638768, 0.001046620625498726, 0.00008073405312562264, 0.0000768059561766048, 0.00005336541489527138, 0.0029135687384064263, 0.31536548013186166, 0.0001114317420880868, 0.00007101212749860062, 0.00003500076140603318, 0.006592508189910656, 0.00013982927649251143, 0.0001263758874075167, 0.00009163577969891544, 0.00010624153249887232, 0.000015351130917174466, 0.000011738562128205795, 0.00003588332567979387, 0.010901072652613277, 0.00014250897941698692, 0.00006852905806517026, 0.000022343052028988515, 0.00023419048783475006, 0.4953980240721189, 0.0000021492497858421208, 0.00006439518188133775, 0.00008038651486238008, 0.000011770572231399188, 0.0010671116644143824, 0.00010103760429400352, 0.00020845893773914663, 0.00011573024165977104, 0.000001742264188097549, 0.00003498246991849409, 0.0001799562272813723, 0.000032014676065278056, 0.00012672342567075925, 0.00014252727090452598, 0.00006948936116097206, 0.05805382496108246, 0.00013469851423779895, 0.00002831979558238352, 0.000015172788913668418, 0.0000019297519353731383, 0.00006662674336110574, 0.08532467689904978, 0.00006659473325791235, 0.004988518501864796, 0.00011119395275007873, 0.00021660322256592283, 0.000014281078896138176, 0.000015355703789059235, 0.00020024605983409886, 0.00008621235364357766, 0.00010354353808685774, 0.00008072033450996832, 0.00016728479928867333, 0.009765998966247436, 0.00027891317486780523, 0.00006482960471039095, 0.0007323317137303364, 0.0012771116599786967, 0.00002006118895848805, 0.00011783833559865023, 0.00008732356151157689, 0.00005063998325194818, 0.000017568973781288144, 0.00006244256558654076, 0.0002957413434037606, 0.00022616509767697788, 0.00010483308795836301, 0.000015909021287116465, 0.00023834722837800642, 0.0001179983861146172, 0.000002094375323224875, 0.00008623064513111675, 0.000030244974645871887, 0.00007292816081831945, 0.00007229253162633636 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.48550/arXiv.2505.08762', 'source-data': 'https://huggingface.co/facebook/OMol25', 'other': None}

null

10382328551801309838468917688819353282268196554419156605156160996020197214316624755887037769709401024918008582760438565827889056727585001781110723237179842

DS_k8m3sm6ves4u_0

OMol25_train_4M__Levine-Shuaibi-Spotte-Smith-Taylor-Hasyim-Michel-Batatia-Csanyi-Dzamba-Eastman-Frey-Fu-Gharakhanyan-Krishnapriyan-Rackers-Raja-Rizvi-Rosen-Ulissi-Vargas-Zitnick-Blau-Wood__DS_k8m3sm6ves4u_0

C3H5N5

A5B5C3

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

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

[ 0.23076923076923078, 0.38461538461538464, 0.38461538461538464 ]

3

13

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 2.120253, 0.316889, -0.03691 ], [ -0.331478, 0.520874, 0.127815 ], [ -2.250904, -0.048501, -0.101915 ], [ 3.236668, -1.383721, -0.106332 ], [ 2.934239, 1.032978, 0.327206 ], [ 1.009096, 2.094242, 0.30737 ], [ -3.289788, 0.078534, -0.344664 ], [ 0.472171, -1.501045, 0.287955 ], [ 2.254279, -0.953341, -0.190682 ], [ 0.919065, 1.170906, 0.011696 ], [ -1.497386, 1.11261, -0.113285 ], [ -1.597471, -1.264297, 0.066463 ], [ -0.305575, -0.788244, 0.167883 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

10214555087549591451929771543340059664368428974140899661594101560486197534028552184907172569923800245141155621087051346846918119478028232111960602910380889

1

ORCA

ωB97M-V

null

[[0.6528376973427366, 2.346339247621822, 1.8580670773680803], [2.5492970042212404, 2.394367869660868, -1.5174754328314348], [0.44102084418083637, -1.3456617082757019, -0.17453919695566264], [-1.883493592616109, 1.6747889572207257, -0.15793295460946286], [-0.4490800704897261, -1.184707501536405, -1.0152376976427904], [0.3485792913281451, 1.4347260140280915, 0.477230104099135], [-0.31210700753667864, -0.6461133364734486, 0.26444435634911595], [-0.9561742085385297, 1.8395043796352888, -0.38055327553467044], [0.6656367526856914, 0.5894733179690956, 0.08534710736655308], [1.097196913541154, -5.056924959128783, -0.5785036026628847], [0.431534244133649, -3.0941778769404777, 0.9175809701678496], [-1.2121102182447878, 3.907577584916812, -0.6033084765418566], [-1.3731377014296886, -2.8591919372758205, 0.8248810214280285]]

null

-10,641.146194

null

5.206822

2.588048

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H5N5", "data_id": "ani2x", "homo_energy": [-8.897061985913139], "homo_lumo_gap": [9.52942738573341], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [29.000001658464, 29.000001658464, 58.000003316929], "lowdin_charges": [-0.229363, -0.454227, -0.205526, 0.100236, 0.128818, 0.099086, 0.08632, 0.144575, 0.034516, 0.100863, 0.124291, 0.052966, 0.017445], "mulliken_charges": [0.10111, 0.438717, -0.144109, 0.258799, 0.2669, 0.26959, 0.417242, 0.373866, -0.640123, -0.183668, -0.560037, -0.937767, 0.33948], "n_basis": 341, "n_scf_steps": 13, "nbo_charges": [0.30408, 0.47805, 0.12688, 0.3915, 0.1565, 0.41359, 0.19547, 0.47403, -0.75096, -0.60354, -0.49116, -0.29806, -0.39637], "nl_energy": 6.066417132477028, "num_atoms": 13, "num_ecp_electrons": 0, "num_electrons": 58, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani2x/ani2x_013_107509_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": "4199851570763389640298891732279027756026953291404237902271755555441294515595242619257211929501863056710014922134521218059910925499095625043071958690353520", "id": "MD_4199851570763389640298891"}

MD_4199851570763389640298891

2025-06-18T12:48:11

3165935582376681941743874477117105066458173561973478274210082141570924122033357675787093334364528026865895104893615217395832502781614143432288328847525118

PO_3165935582376681941743874

null

[ "OMol25_train_4M_data0074_41075" ]

[ "DS_k8m3sm6ves4u_0" ]

2025-06-18T12:48:01

10109071973847362590145175237888078762802978364355660642673871025664280012463523014443958582938893562435485960824445047885282143350477383136986094663254928

CO_1010907197384736259014517

OMol25_train_4M

[ "Daniel S. Levine", "Muhammed Shuaibi", "Evan Walter Clark Spotte-Smith", "Michael G. Taylor", "Muhammad R. Hasyim", "Kyle Michel", "Ilyes Batatia", "Gábor Csányi", "Misko Dzamba", "Peter Eastman", "Nathan C. Frey", "Xiang Fu", "Vahe Gharakhanyan", "Aditi S. Krishnapriyan", "Joshua A. Rackers", "Sanjeev Raja", "Ammar Rizvi", "Andrew S. Rosen", "Zachary Ulissi", "Santiago Vargas", "C. Lawrence Zitnick", "Samuel M. Blau", "Brandon M. Wood" ]

The Train 4M set from OMol25 (~4 million structure training subset). From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.

[ "Ag", "Al", "Ar", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "He", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "Kr", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ne", "Ni", "O", "Os", "P", "Pb", "Pd", "Pm", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Tc", "Te", "Ti", "Tl", "Tm", "V", "W", "Xe", "Y", "Yb", "Zn", "Zr" ]

83

3,986,754

218,680,957

0

3,986,754

0

3,986,754

-68,056.580624

14,453,561,092.560999

0

2025-06-28T06:18:55

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.00007726781623696662, 0.00012065522467966883, 0.0000018520131133320401, 0.00041476405282056636, 0.00009308538008638768, 0.001046620625498726, 0.00008073405312562264, 0.0000768059561766048, 0.00005336541489527138, 0.0029135687384064263, 0.31536548013186166, 0.0001114317420880868, 0.00007101212749860062, 0.00003500076140603318, 0.006592508189910656, 0.00013982927649251143, 0.0001263758874075167, 0.00009163577969891544, 0.00010624153249887232, 0.000015351130917174466, 0.000011738562128205795, 0.00003588332567979387, 0.010901072652613277, 0.00014250897941698692, 0.00006852905806517026, 0.000022343052028988515, 0.00023419048783475006, 0.4953980240721189, 0.0000021492497858421208, 0.00006439518188133775, 0.00008038651486238008, 0.000011770572231399188, 0.0010671116644143824, 0.00010103760429400352, 0.00020845893773914663, 0.00011573024165977104, 0.000001742264188097549, 0.00003498246991849409, 0.0001799562272813723, 0.000032014676065278056, 0.00012672342567075925, 0.00014252727090452598, 0.00006948936116097206, 0.05805382496108246, 0.00013469851423779895, 0.00002831979558238352, 0.000015172788913668418, 0.0000019297519353731383, 0.00006662674336110574, 0.08532467689904978, 0.00006659473325791235, 0.004988518501864796, 0.00011119395275007873, 0.00021660322256592283, 0.000014281078896138176, 0.000015355703789059235, 0.00020024605983409886, 0.00008621235364357766, 0.00010354353808685774, 0.00008072033450996832, 0.00016728479928867333, 0.009765998966247436, 0.00027891317486780523, 0.00006482960471039095, 0.0007323317137303364, 0.0012771116599786967, 0.00002006118895848805, 0.00011783833559865023, 0.00008732356151157689, 0.00005063998325194818, 0.000017568973781288144, 0.00006244256558654076, 0.0002957413434037606, 0.00022616509767697788, 0.00010483308795836301, 0.000015909021287116465, 0.00023834722837800642, 0.0001179983861146172, 0.000002094375323224875, 0.00008623064513111675, 0.000030244974645871887, 0.00007292816081831945, 0.00007229253162633636 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.48550/arXiv.2505.08762', 'source-data': 'https://huggingface.co/facebook/OMol25', 'other': None}

null

10382328551801309838468917688819353282268196554419156605156160996020197214316624755887037769709401024918008582760438565827889056727585001781110723237179842

DS_k8m3sm6ves4u_0

OMol25_train_4M__Levine-Shuaibi-Spotte-Smith-Taylor-Hasyim-Michel-Batatia-Csanyi-Dzamba-Eastman-Frey-Fu-Gharakhanyan-Krishnapriyan-Rackers-Raja-Rizvi-Rosen-Ulissi-Vargas-Zitnick-Blau-Wood__DS_k8m3sm6ves4u_0

C5H9Cl

C5ClH9

A9B5C

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

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

[ 0.3333333333333333, 0.06666666666666667, 0.6 ]

3

15

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -1.021468, 0.945774, 0.374871 ], [ 0.48263, 0.820641, 0.289944 ], [ 1.284355, 0.403878, -1.001356 ], [ 2.158025, -0.550682, -0.101331 ], [ 1.040412, -0.502967, 0.97669 ], [ -1.369913, 1.145159, 1.379916 ], [ -1.323681, 1.801525, -0.245445 ], [ 0.939674, 1.678807, 0.760211 ], [ 1.853615, 1.204029, -1.591976 ], [ 0.695569, -0.149127, -1.717432 ], [ 3.119039, -0.119887, 0.120748 ], [ 2.357928, -1.544914, -0.585822 ], [ 1.268495, -0.692757, 2.039944 ], [ 0.438662, -1.275964, 0.646756 ], [ -1.86136, -0.514514, -0.237636 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

10148911762471497231799970511999632433846892263734591675413406349773549387723385900823297938251260035095447818680675037772275163677614084489938229217930741

1

ORCA

ωB97M-V

null

[[0.21924117120842385, 0.9037762534588062, -1.1121924110578116], [0.6380811067497814, -1.880378289525566, 0.9890478218088032], [0.9585662602554449, 0.942335707531408, 0.23315192021980777], [-0.34633790626780525, -0.48276990623092664, -1.3235504765371304], [1.7447593238652122, 1.2459943779775233, -0.5538901731396907], [0.06652678507763843, -0.21073673264266468, 0.23168628846359487], [-0.2513050926102905, -0.370217491471551, 0.06558349867893067], [0.07210145137091745, 0.4476093993709383, 0.05001541644522054], [-0.8927993390632025, -0.9058764849449826, 1.0284489522755422], [-0.3433641681279628, -0.20459873760440947, -0.05006488447376159], [0.25497760521982554, 0.33546738412901184, 0.4181757167007497], [-0.21177643541716712, 0.7671106430448926, 0.6412990997083037], [-0.07399897706862325, 0.7414116936854186, -0.3815423275730888], [-1.6871749905208098, -1.5447700089327265, -0.2404740111969555], [-0.1474968460934498, 0.2156422435768953, 0.0043055696774859445]]

null

-17,852.427372

null

2.300153

1.131924

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5Cl1H9", "data_id": "ani2x", "homo_energy": [-10.381279825226224], "homo_lumo_gap": [11.46796652610933], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [28.000004739454, 28.000004739454, 56.000009478908], "lowdin_charges": [-0.540811, -0.354139, -0.143698, -0.17712, -0.162247, 0.072113, 0.077535, 0.128249, 0.118731, 0.080338, 0.085146, 0.108349, 0.11235, 0.031376, 0.563828], "mulliken_charges": [-0.69537, -0.024262, -0.577593, -0.536353, -0.712848, 0.355011, 0.346006, 0.378611, 0.270999, 0.244209, 0.280768, 0.271891, 0.354075, 0.26078, -0.215923], "n_basis": 312, "n_scf_steps": 11, "nbo_charges": [-0.3591, -0.22917, -0.40299, -0.3904, -0.41294, 0.21814, 0.21258, 0.21441, 0.20663, 0.21344, 0.19849, 0.19733, 0.20922, 0.20612, -0.08176], "nl_energy": 5.878790248805939, "num_atoms": 15, "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": "ani2x/ani2x_015_476915_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": "12602334653701450334776285881487331170728232524813460227402194200303229967485137299203354545736377778919215445707222760543979769989152765098952825539018826", "id": "MD_1260233465370145033477628"}

MD_1260233465370145033477628

2025-06-18T12:48:11

2894845531718574195565646300934509344891203475762093704785398137063113452778520836005636271536690059312933343585128562465868448991586132751802751510556391

PO_2894845531718574195565646

null

[ "OMol25_train_4M_data0074_41500" ]

[ "DS_k8m3sm6ves4u_0" ]

2025-06-18T12:48:01

10137077650933422884313232001073734717710148027454630844786393987263970075694208690587130309548502787075768892679257984148650032818534102576494702090806596

CO_1013707765093342288431323

OMol25_train_4M

[ "Daniel S. Levine", "Muhammed Shuaibi", "Evan Walter Clark Spotte-Smith", "Michael G. Taylor", "Muhammad R. Hasyim", "Kyle Michel", "Ilyes Batatia", "Gábor Csányi", "Misko Dzamba", "Peter Eastman", "Nathan C. Frey", "Xiang Fu", "Vahe Gharakhanyan", "Aditi S. Krishnapriyan", "Joshua A. Rackers", "Sanjeev Raja", "Ammar Rizvi", "Andrew S. Rosen", "Zachary Ulissi", "Santiago Vargas", "C. Lawrence Zitnick", "Samuel M. Blau", "Brandon M. Wood" ]

The Train 4M set from OMol25 (~4 million structure training subset). From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.

[ "Ag", "Al", "Ar", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "He", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "Kr", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ne", "Ni", "O", "Os", "P", "Pb", "Pd", "Pm", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Tc", "Te", "Ti", "Tl", "Tm", "V", "W", "Xe", "Y", "Yb", "Zn", "Zr" ]

83

3,986,754

218,680,957

0

3,986,754

0

3,986,754

-68,056.580624

14,453,561,092.560999

0

2025-06-28T06:18:55

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.00007726781623696662, 0.00012065522467966883, 0.0000018520131133320401, 0.00041476405282056636, 0.00009308538008638768, 0.001046620625498726, 0.00008073405312562264, 0.0000768059561766048, 0.00005336541489527138, 0.0029135687384064263, 0.31536548013186166, 0.0001114317420880868, 0.00007101212749860062, 0.00003500076140603318, 0.006592508189910656, 0.00013982927649251143, 0.0001263758874075167, 0.00009163577969891544, 0.00010624153249887232, 0.000015351130917174466, 0.000011738562128205795, 0.00003588332567979387, 0.010901072652613277, 0.00014250897941698692, 0.00006852905806517026, 0.000022343052028988515, 0.00023419048783475006, 0.4953980240721189, 0.0000021492497858421208, 0.00006439518188133775, 0.00008038651486238008, 0.000011770572231399188, 0.0010671116644143824, 0.00010103760429400352, 0.00020845893773914663, 0.00011573024165977104, 0.000001742264188097549, 0.00003498246991849409, 0.0001799562272813723, 0.000032014676065278056, 0.00012672342567075925, 0.00014252727090452598, 0.00006948936116097206, 0.05805382496108246, 0.00013469851423779895, 0.00002831979558238352, 0.000015172788913668418, 0.0000019297519353731383, 0.00006662674336110574, 0.08532467689904978, 0.00006659473325791235, 0.004988518501864796, 0.00011119395275007873, 0.00021660322256592283, 0.000014281078896138176, 0.000015355703789059235, 0.00020024605983409886, 0.00008621235364357766, 0.00010354353808685774, 0.00008072033450996832, 0.00016728479928867333, 0.009765998966247436, 0.00027891317486780523, 0.00006482960471039095, 0.0007323317137303364, 0.0012771116599786967, 0.00002006118895848805, 0.00011783833559865023, 0.00008732356151157689, 0.00005063998325194818, 0.000017568973781288144, 0.00006244256558654076, 0.0002957413434037606, 0.00022616509767697788, 0.00010483308795836301, 0.000015909021287116465, 0.00023834722837800642, 0.0001179983861146172, 0.000002094375323224875, 0.00008623064513111675, 0.000030244974645871887, 0.00007292816081831945, 0.00007229253162633636 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.48550/arXiv.2505.08762', 'source-data': 'https://huggingface.co/facebook/OMol25', 'other': None}

null

10382328551801309838468917688819353282268196554419156605156160996020197214316624755887037769709401024918008582760438565827889056727585001781110723237179842

DS_k8m3sm6ves4u_0

OMol25_train_4M__Levine-Shuaibi-Spotte-Smith-Taylor-Hasyim-Michel-Batatia-Csanyi-Dzamba-Eastman-Frey-Fu-Gharakhanyan-Krishnapriyan-Rackers-Raja-Rizvi-Rosen-Ulissi-Vargas-Zitnick-Blau-Wood__DS_k8m3sm6ves4u_0

C34H33BBrIN10O3SSiTl

BBrC34H33IN10O3SSiTl

A34B33C10D3EFGHIJ

[ 81, 6, 6, 7, 7, 6, 5, 7, 6, 6, 6, 7, 7, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 14, 6, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 35, 6, 6, 6, 6, 6, 6, 53, 1, 1, 1, 1, 8, 7, 6, 6, 7, 6, 7, 8, 6, 8, 6, 6, 6, 6, 16, 6, 6, 1, 1, 1, 1, 1 ]

[ "B", "Br", "C", "H", "I", "N", "O", "S", "Si", "Tl" ]

[ 0.011627906976744186, 0.011627906976744186, 0.3953488372093023, 0.38372093023255816, 0.011627906976744186, 0.11627906976744186, 0.03488372093023256, 0.011627906976744186, 0.011627906976744186, 0.011627906976744186 ]

10

86

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.220812, -0.265061, -0.084944 ], [ -2.184295, -1.851642, 3.613658 ], [ -1.924616, -0.940854, 2.582643 ], [ -0.704244, -1.132044, 2.093029 ], [ -0.157872, -2.152979, 2.780776 ], [ -1.031344, -2.606331, 3.696959 ], [ 1.263198, -2.687689, 2.477199 ], [ 1.282825, -3.336141, 1.069788 ], [ 1.657328, -4.579193, 0.721666 ], [ 1.537724, -4.705683, -0.648292 ], [ 1.069871, -3.456992, -1.070066 ], [ 0.924165, -2.644266, -0.030996 ], [ 2.253861, -1.515001, 2.466987 ], [ 3.410893, -1.413493, 3.14324 ], [ 4.049794, -0.260923, 2.737876 ], [ 3.187257, 0.288165, 1.780194 ], [ 2.108703, -0.466688, 1.631196 ], [ -3.077422, -1.939287, 4.208718 ], [ -2.569542, -0.188306, 2.153851 ], [ -0.77672, -3.438843, 4.332979 ], [ 1.588813, -3.498166, 3.305602 ], [ 1.99761, -5.27969, 1.468089 ], [ 1.745977, -5.574626, -1.249714 ], [ 0.838681, -3.109648, -2.065855 ], [ 3.692669, -2.160275, 3.868508 ], [ 4.998899, 0.125154, 3.069375 ], [ 3.314979, 1.181886, 1.194401 ], [ -2.781213, 1.81219, -0.420902 ], [ -2.63912, 0.347607, -1.56089 ], [ -4.372528, -0.161756, -2.091 ], [ -1.695414, 0.928958, -3.069914 ], [ -1.868144, -0.952725, -0.701921 ], [ -1.9947, -2.307786, -1.041094 ], [ -2.344706, -2.723434, -2.335779 ], [ -2.59871, -4.057322, -2.629577 ], [ -2.463031, -5.030934, -1.651102 ], [ -2.078463, -4.643789, -0.370962 ], [ -1.849873, -3.312752, -0.070616 ], [ -3.364723, 2.604034, -0.903799 ], [ -1.796775, 2.232409, -0.202089 ], [ -3.273554, 1.567689, 0.526146 ], [ -5.077216, 0.652938, -1.89728 ], [ -4.713946, -1.043627, -1.540884 ], [ -4.41662, -0.392973, -3.158971 ], [ -2.187103, 1.782196, -3.548302 ], [ -1.575331, 0.138625, -3.817647 ], [ -0.690291, 1.254565, -2.775899 ], [ -2.445456, -1.972223, -3.112647 ], [ -2.892972, -4.332743, -3.635753 ], [ -2.660727, -6.071661, -1.876444 ], [ -1.975554, -5.391298, 0.407314 ], [ -1.580544, -3.032192, 0.936254 ], [ -0.805586, 4.994018, 4.328407 ], [ 0.690885, 4.890987, 3.171414 ], [ 1.545158, 5.984705, 3.131181 ], [ 2.675113, 5.953781, 2.331305 ], [ 2.944936, 4.832487, 1.562189 ], [ 2.083473, 3.749689, 1.593914 ], [ 0.952873, 3.764791, 2.400454 ], [ -0.250742, 2.068808, 2.445441 ], [ 1.317217, 6.855181, 3.73111 ], [ 3.337379, 6.809457, 2.307712 ], [ 3.81932, 4.798994, 0.924175 ], [ 2.271305, 2.886927, 0.971951 ], [ 0.343341, 2.261274, -0.607413 ], [ 1.102678, 2.610392, -1.565149 ], [ 1.218293, 3.904074, -1.759241 ], [ 0.469508, 4.895706, -1.02186 ], [ -0.132673, 5.680503, -0.433467 ], [ 2.09407, 4.391174, -2.792936 ], [ 2.777072, 4.867851, -3.588673 ], [ 5.798093, 3.981697, -5.579617 ], [ 4.829887, 3.076457, -5.872427 ], [ 4.530564, 2.888312, -7.01899 ], [ 4.216189, 2.36281, -4.716826 ], [ 2.952292, 1.8057, -4.87994 ], [ 2.367061, 1.076987, -3.865743 ], [ 3.047969, 0.846407, -2.665631 ], [ 2.496937, -0.310817, -1.462385 ], [ 4.296489, 1.441167, -2.487245 ], [ 4.874144, 2.18884, -3.504997 ], [ 5.843738, 4.111146, -4.625102 ], [ 2.437885, 1.963955, -5.81933 ], [ 1.378341, 0.655867, -3.998296 ], [ 4.817289, 1.29291, -1.549553 ], [ 5.867488, 2.594328, -3.344125 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

6134225226463862904068412400660677339276376377291117402909866995601996969241596041795405686004945347898061747682281032425130130469125311253362715722116874

1

ORCA

ωB97M-V

null

[[0.4309961636236142, -0.3994416292183458, -0.6503672269735087], [-0.03429214241303137, 0.0700656517348053, -0.029563883344061674], [0.01069949234365049, -0.12638803613074037, 0.04268962307924231], [-0.05970657347529381, 0.06475976858620823, 0.11022849728135559], [0.01656803575035159, -0.008919106114776778, 0.09627563359702457], [-0.0031461049087297866, 0.015091296827647167, -0.03120301315463784], [-0.02335708558003939, 0.12501753519864492, -0.32049852324310707], [-0.1292542507282967, -0.061555762429934574, -0.005713403030289123], [-0.01985580845391565, 0.020448293510932167, -0.01122188912322268], [-0.0369145649905117, -1.6434492642117613E-4, -0.02510965247061715], [0.17641409694384869, -0.001166355325746282, 0.09496997589153017], [0.2340538118545077, -0.14168270723373041, -0.05958686290310716], [-0.02445134716772482, 0.0650171874540632, 0.16036100177334114], [-0.005508640359134829, 0.04876334053363443, 0.025693344354161197], [-0.022824712919451644, 0.0796014627001982, -0.07254111004454104], [0.03892640194335967, -0.03703458409510088, 0.14984462341059984], [0.13117543057686412, -0.03413659066008267, 0.07525573238831461], [0.029995263064883718, -0.021798071349990195, -0.031664783317110354], [0.03792212897308258, -0.03092528257028215, -0.011791234250048483], [0.037792648208148746, 0.05740420184338462, -0.003896558555848261], [-0.057216408454370184, 0.018550099326354166, -0.0377037908762164], [-0.04890007181002801, 0.04391655360002118, -0.005354734112333021], [0.0018194155777953862, 0.052040777401713305, 0.018140162607508857], [0.004402705962219863, -0.008340762126210141, 0.057890551753926385], [-0.028714133685391482, -0.00827216508871144, -0.07057740414648976], [-0.0444820420718152, -0.019457801654635332, 0.01185304357469124], [-0.00410718334265087, -0.0760325141337834, -0.05125155151600861], [0.05420106986225148, 0.08857877859492141, 0.1820664619805014], [-0.33798500853376173, -0.0028001886634121237, -0.12892124142181874], [-0.09242139540239176, -0.11698725951352708, -0.005071244256463201], [0.26783106510976207, -0.021447835651036935, -0.08593362746378709], [0.8284585060575804, 0.5816494504612789, -0.042574951869630534], [-0.1004304851958683, -0.007924089116575977, -0.020248570202352746], [-0.02396587143232359, 0.14151553409361925, 0.03837160926152047], [0.10802557592719939, 0.031107830908453354, 0.007826490033238244], [0.006512296264606831, 0.05720375862586593, 0.009888926300103242], [-0.05804924025296761, 0.014607877974929559, -0.05157067686437213], [-0.2904699901008158, 0.010051522876243342, 0.08132996406337764], [0.03619727857666659, -0.07177343000494726, -0.004876611732525731], [-0.15152586789412315, 0.049103343241236684, 0.015738083587511234], [0.0025090883416129125, -0.008095376022054368, -0.0743288496290087], [0.05302067631218951, -0.0402442981008216, -0.018803250162640606], [-0.002377396427794192, 0.057153210733915986, -0.04168678992684376], [-0.02445299267387171, -0.029258641953812583, 0.06541735398016131], [-0.0014976162819431583, -0.051108855279832534, 0.031142335115471067], [-0.04702784576933071, 0.038653607877444665, 0.013979706003352249], [-0.10595815171982662, -0.0011056258645124242, -0.07501194036823865], [0.022648283807264205, -0.0883957160360793, 0.0022046182823701765], [0.003527965178943696, 0.005746981640099207, 0.009217096993566114], [0.020553708748467656, 0.01453501290586235, -0.005359619208706617], [0.04015184122419291, 0.034804923266057636, 0.008783814656261721], [-0.0444463551572544, -0.012080226267096985, -0.010041187040758156], [0.01208829953163019, 0.015722862655652453, -0.04846936057607815], [0.05487798995343057, -0.030029664427767246, -1.305092062756399E-4], [0.004990563033198237, 0.012640778220450314, 4.509201063164248E-4], [-0.03431877904378424, 0.00846366086655639, 0.014839945763708898], [0.00528089202399109, 0.004880057011020794, -0.03076515425336239], [0.01333477043790344, -0.015891218503306687, -0.06528093123617026], [-0.08886422248934067, 0.06671365286944524, 0.060303737940415554], [0.02190940012524109, 0.09985784905674872, 0.41485781066587074], [0.003549459602987517, -0.013607307393482988, -0.007037109881332276], [-0.013014925180600653, -0.003716838431367031, -0.00965439025210356], [-0.022537572096818403, 0.008752807149806164, -0.001971316363980666], [-0.03676019594510608, 0.032971212353611105, -0.020406795902790154], [-0.24489990851143312, -0.3118420810470285, 0.24919195418527432], [0.04341292587493701, 0.21802699336028342, 0.1876817517067819], [-0.00442486887313586, 0.44530013718203904, -0.2720842871229499], [0.10719027586938162, -0.3548319575760121, 0.026518308576493777], [0.026367333387516123, 1.5802001216904703E-4, -0.043216030780047564], [-0.19161924222803414, -0.0652553230467592, 0.19860822105456974], [-0.011657536875613233, -0.04566469819282916, 0.10650188865724135], [0.04946874844998165, -0.057607781806995835, -0.01236983534895057], [0.018853283833919644, 0.12350798899713675, 0.16959347396496732], [-0.061372339916622824, -0.024214599970840245, -0.07392220392245717], [0.22841990733994047, -0.07125257588738779, -0.004588751000953221], [-0.16265797408820581, -0.057926135824353, -0.02951616366580171], [0.07531059973390014, -0.10667584951020845, -0.16143500306659292], [-0.1716829068170548, 0.05116994469553601, -0.16971267031648307], [-0.305116897424667, -0.2156057853313281, 0.2290287960363588], [-0.013189914474909557, 0.02814463429236441, -0.050140372068250415], [-0.028556422205624977, -0.0750435135174322, 0.022122184638861498], [-0.1234349182398012, 0.05276485152841436, 0.003971737617934543], [2.792218243013099E-5, -0.032109635619510093, 0.017806176281756184], [0.03470943248747062, -0.020946110542435115, -5.022393292727245E-4], [0.036984139047285126, -0.025355398529242554, -0.030503827308408567], [0.006269121309335948, -3.4972147828235886E-4, 0.003535678489007268]]

null

-159,066.225206

null

1.01315

0.147417

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "B1Br1C34H33I1N10O3S1Si1Tl1", "data_id": "metal_complexes", "homo_energy": [-5.392834116467173, -5.392806905081149], "homo_lumo_gap": [6.620040414780112, 6.6200132033940875], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [224.000032334499, 224.000032335059, 448.000064669559], "lowdin_charges": [0.734021, -0.051557, -0.203245, -0.066948, -0.026579, -0.078501, -0.514307, -0.013287, -0.07641, -0.05171, -0.165481, -0.039584, -0.02395, -0.078913, -0.051125, -0.184518, -0.041053, 0.091211, 0.09192, 0.118123, 0.119255, 0.115649, 0.091309, 0.113841, 0.115709, 0.089114, 0.083021, -0.187241, 0.33668, -0.170212, -0.164052, -0.143201, -0.380242, -0.056271, -0.095802, -0.112575, -0.090542, -0.051134, 0.042171, -0.035768, 0.024333, 0.024054, 0.030691, 0.025191, 0.040196, 0.028067, -0.005412, 0.088369, 0.096476, 0.090144, 0.101102, 0.084382, 0.695959, -0.734481, -0.141627, -0.08368, -0.07702, -0.166229, -0.688893, 1.157025, 0.094332, 0.103072, 0.109243, 0.06554, -0.363711, -0.035017, -0.285646, -0.184148, 0.174457, -0.172008, 0.17417, 0.095062, -0.489879, 0.105678, -0.183725, -0.024181, -0.106993, -0.669714, 0.664756, -0.116158, -0.04347, 0.086889, 0.122539, 0.096908, 0.095841, 0.109696], "lowdin_spins": [-1e-06, 0.0, -0.0, 1e-06, 0.0, -0.0, -0.0, 0.0, 0.0, 0.0, -0.0, 0.0, -0.0, -0.0, -0.0, -0.0, -2e-06, -0.0, 0.0, 0.0, 0.0, -0.0, 0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, 0.0, -7e-06, -0.0, -0.0, -1e-06, -0.0, -1e-06, -0.0, -0.0, 0.0, -0.0, -0.0, 0.0, -0.0, 0.0, -0.0, 0.0, -0.0, 0.0, -0.0, 0.0, -0.0, 0.0, 1e-06, -1e-06, 1e-06, -1e-06, 1e-06, -1e-06, -0.0, -0.0, 0.0, -0.0, -0.0, 1e-06, 0.0, -0.0, -0.0, -0.0, -0.0, -0.0, 0.0, 0.0, 0.0, 1e-06, -0.0, 1e-06, 0.0, 9e-06, 1e-06, -0.0, -0.0, -0.0, 0.0, 0.0, -0.0], "mulliken_charges": [1.462558, -1.413797, -0.281044, 0.549891, 0.027835, -0.154202, -0.47396, 0.01247, -0.050042, -1.517484, -0.496779, 0.395628, -0.203275, -0.16652, -1.57577, -0.263829, 0.975363, 0.440791, 0.342733, 0.44299, -0.156987, 0.452721, 0.437935, 0.539944, 0.434441, 0.436764, 0.44305, -0.525759, 0.174988, -1.277314, -0.245576, 0.103154, -0.029272, -0.078948, -0.844815, -0.678226, -0.522699, 0.00688, 0.39712, -0.173958, 0.253773, 0.425439, 0.323931, 0.325889, 0.425172, 0.34545, -0.430188, 0.28613, 0.399358, 0.370173, 0.437154, 0.380769, -0.233639, 0.159904, -0.451546, -0.60859, -0.712218, 0.524643, -0.144791, 0.548515, 0.389444, 0.360079, 0.454447, -0.11531, -0.756816, 0.14425, 1.025851, -0.131908, -0.610622, -0.279488, -0.563694, -0.505661, 0.531044, -0.584714, 0.755006, -0.888648, -0.455142, 0.868253, -0.24235, -0.910994, -0.829759, 0.334151, 0.375182, 0.342677, 0.464097, 0.258296], "mulliken_spins": [-5.3e-05, -0.000313, 0.000271, -0.000732, 0.000203, 0.000311, -0.000186, 0.00014, 7.3e-05, 3.3e-05, -2.7e-05, -0.000338, -0.000166, 8.1e-05, -0.000331, 0.000199, 0.000581, -3.3e-05, 5.1e-05, 1.2e-05, 1.2e-05, -6e-06, -2e-06, 4.6e-05, -3e-06, -2.1e-05, -0.00015, -2e-05, -4.5e-05, 8e-06, -3.7e-05, 0.001597, 0.00142, -0.000929, 0.000153, -0.000198, 0.000621, -0.001484, 4e-06, 2.7e-05, -2e-06, -4e-06, -1.4e-05, -0.0, 1e-06, -1.2e-05, 5.7e-05, -0.000218, 5.6e-05, -5.4e-05, 3.4e-05, -0.000339, -0.0, -0.000439, 0.000244, -0.000384, 0.000603, -0.000462, 0.000692, 1.4e-05, 2.8e-05, -4.8e-05, 3e-05, -0.000266, -0.000227, -0.000233, -0.000151, 0.000207, -9e-06, 0.000125, -9e-06, 2e-06, 0.000145, 2e-06, -0.000177, 2.4e-05, -8.8e-05, 0.000102, -1.1e-05, 0.000187, -0.000225, 1e-06, 1.8e-05, 0.0, 2.9e-05, -2e-06], "n_basis": 2343, "n_scf_steps": 8, "nl_energy": 44.41586196119187, "num_atoms": 86, "num_ecp_electrons": 88, "num_electrons": 448, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": "s3://opencatalysisdata/archive/hot/omol/metal_organics/outputs_061824/132114_8_-1_1/step3/orca.tar.zst", "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/metal_organics/restart5to6/job_1741461139_30f2f677ea52/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": "6488979932330469079422743044553286978381964864189197884575335095462398479076839707861906381010576433761139143334499054753442476704012828429155025832577396", "id": "MD_6488979932330469079422743"}

MD_6488979932330469079422743

2025-06-18T12:48:11

12227289532157736293607608893782972889233277001852473069854010273867069885755568450248975927848179977040200380353603798829191843000924675637562375468105116

PO_1222728953215773629360760

null

[ "OMol25_train_4M_data0074_41607" ]

[ "DS_k8m3sm6ves4u_0" ]

2025-06-18T12:48:01

10154114137141253479635170861846676517596109770825397289314772912216921015407491994838160439393790043383634301574739412905595228047605705363480819805879006

CO_1015411413714125347963517

OMol25_train_4M

[ "Daniel S. Levine", "Muhammed Shuaibi", "Evan Walter Clark Spotte-Smith", "Michael G. Taylor", "Muhammad R. Hasyim", "Kyle Michel", "Ilyes Batatia", "Gábor Csányi", "Misko Dzamba", "Peter Eastman", "Nathan C. Frey", "Xiang Fu", "Vahe Gharakhanyan", "Aditi S. Krishnapriyan", "Joshua A. Rackers", "Sanjeev Raja", "Ammar Rizvi", "Andrew S. Rosen", "Zachary Ulissi", "Santiago Vargas", "C. Lawrence Zitnick", "Samuel M. Blau", "Brandon M. Wood" ]

The Train 4M set from OMol25 (~4 million structure training subset). From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.

[ "Ag", "Al", "Ar", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "He", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "Kr", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ne", "Ni", "O", "Os", "P", "Pb", "Pd", "Pm", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Tc", "Te", "Ti", "Tl", "Tm", "V", "W", "Xe", "Y", "Yb", "Zn", "Zr" ]

83

3,986,754

218,680,957

0

3,986,754

0

3,986,754

-68,056.580624

14,453,561,092.560999

0

2025-06-28T06:18:55

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.00007726781623696662, 0.00012065522467966883, 0.0000018520131133320401, 0.00041476405282056636, 0.00009308538008638768, 0.001046620625498726, 0.00008073405312562264, 0.0000768059561766048, 0.00005336541489527138, 0.0029135687384064263, 0.31536548013186166, 0.0001114317420880868, 0.00007101212749860062, 0.00003500076140603318, 0.006592508189910656, 0.00013982927649251143, 0.0001263758874075167, 0.00009163577969891544, 0.00010624153249887232, 0.000015351130917174466, 0.000011738562128205795, 0.00003588332567979387, 0.010901072652613277, 0.00014250897941698692, 0.00006852905806517026, 0.000022343052028988515, 0.00023419048783475006, 0.4953980240721189, 0.0000021492497858421208, 0.00006439518188133775, 0.00008038651486238008, 0.000011770572231399188, 0.0010671116644143824, 0.00010103760429400352, 0.00020845893773914663, 0.00011573024165977104, 0.000001742264188097549, 0.00003498246991849409, 0.0001799562272813723, 0.000032014676065278056, 0.00012672342567075925, 0.00014252727090452598, 0.00006948936116097206, 0.05805382496108246, 0.00013469851423779895, 0.00002831979558238352, 0.000015172788913668418, 0.0000019297519353731383, 0.00006662674336110574, 0.08532467689904978, 0.00006659473325791235, 0.004988518501864796, 0.00011119395275007873, 0.00021660322256592283, 0.000014281078896138176, 0.000015355703789059235, 0.00020024605983409886, 0.00008621235364357766, 0.00010354353808685774, 0.00008072033450996832, 0.00016728479928867333, 0.009765998966247436, 0.00027891317486780523, 0.00006482960471039095, 0.0007323317137303364, 0.0012771116599786967, 0.00002006118895848805, 0.00011783833559865023, 0.00008732356151157689, 0.00005063998325194818, 0.000017568973781288144, 0.00006244256558654076, 0.0002957413434037606, 0.00022616509767697788, 0.00010483308795836301, 0.000015909021287116465, 0.00023834722837800642, 0.0001179983861146172, 0.000002094375323224875, 0.00008623064513111675, 0.000030244974645871887, 0.00007292816081831945, 0.00007229253162633636 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.48550/arXiv.2505.08762', 'source-data': 'https://huggingface.co/facebook/OMol25', 'other': None}

null

10382328551801309838468917688819353282268196554419156605156160996020197214316624755887037769709401024918008582760438565827889056727585001781110723237179842

DS_k8m3sm6ves4u_0

OMol25_train_4M__Levine-Shuaibi-Spotte-Smith-Taylor-Hasyim-Michel-Batatia-Csanyi-Dzamba-Eastman-Frey-Fu-Gharakhanyan-Krishnapriyan-Rackers-Raja-Rizvi-Rosen-Ulissi-Vargas-Zitnick-Blau-Wood__DS_k8m3sm6ves4u_0

C39H54N11O9

A54B39C11D9

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

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

[ 0.34513274336283184, 0.4778761061946903, 0.09734513274336283, 0.07964601769911504 ]

4

113

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 9.06995, 10.30414, 11.85621 ], [ 9.51837, 9.94897, 10.43871 ], [ 10.71463, 9.95986, 10.15698 ], [ 9.96155, 10.54034, 12.47912 ], [ 8.39321, 11.18716, 11.82328 ], [ 8.52152, 9.44367, 12.30071 ], [ 8.586, 9.617, 9.477 ], [ 9.019, 9.28, 8.13 ], [ 8.971, 10.574, 7.325 ], [ 9.81, 10.804, 6.463 ], [ 8.13, 8.176, 7.498 ], [ 8.427, 6.778, 7.971 ], [ 7.882, 6.242, 9.119 ], [ 9.179, 5.797, 7.425 ], [ 8.303, 5.001, 9.27 ], [ 9.095, 4.706, 8.257 ], [ 7.60293, 9.60805, 9.70852 ], [ 10.04904, 8.92552, 8.16818 ], [ 8.22141, 8.21664, 6.4126 ], [ 7.08124, 8.40546, 7.68658 ], [ 7.2634, 6.79824, 9.69174 ], [ 9.70165, 5.97086, 6.49602 ], [ 7.98266, 4.4222, 10.12368 ], [ 9.60088, 3.86073, 8.03403 ], [ 7.985, 11.412, 7.639 ], [ 7.801, 12.737, 7.027 ], [ 8.87, 13.746, 7.456 ], [ 9.62887, 13.51544, 8.42437 ], [ 6.425, 13.293, 7.394 ], [ 5.956, 14.412, 6.514 ], [ 5.79, 14.273, 5.151 ], [ 5.568, 15.677, 6.81 ], [ 5.338, 15.41, 4.646 ], [ 5.183, 16.275, 5.633 ], [ 7.3039, 11.15123, 8.33771 ], [ 7.84886, 12.62505, 5.94382 ], [ 6.43618, 13.6293, 8.43076 ], [ 5.69235, 12.48621, 7.37365 ], [ 5.60402, 16.02799, 7.83074 ], [ 5.1624, 15.49713, 3.58394 ], [ 4.85005, 17.22854, 5.63634 ], [ 8.37614, 15.11352, 5.97222 ], [ 8.98799, 14.92763, 6.75298 ], [ 9.99502, 15.90598, 7.1376 ], [ 10.55993, 15.51412, 8.01287 ], [ 10.6922, 16.08217, 6.28809 ], [ 9.50237, 16.86687, 7.40733 ], [ 9.69005, 9.64582, -0.72229 ], [ 8.52968, 8.76337, -0.26257 ], [ 8.73276, 7.58226, 0.00994 ], [ 10.62644, 9.04468, -0.74619 ], [ 9.47602, 10.04376, -1.73944 ], [ 9.81207, 10.49878, -0.01776 ], [ 7.258, 9.288, -0.153 ], [ 6.163, 8.447, 0.283 ], [ 5.987, 7.221, -0.584 ], [ 5.36138, 6.24218, -0.16314 ], [ 4.842, 9.217, 0.358 ], [ 3.742, 8.343, 0.899 ], [ 3.79, 7.889, 2.205 ], [ 2.692, 7.921, 0.099 ], [ 2.81, 7.061, 2.717 ], [ 1.7, 7.094, 0.605 ], [ 1.775, 6.662, 1.919 ], [ 0.822, 5.835, 2.467 ], [ 7.09111, 10.25862, -0.37694 ], [ 6.39737, 8.10292, 1.29036 ], [ 4.56988, 9.56862, -0.63719 ], [ 4.96504, 10.08676, 1.00335 ], [ 4.60654, 8.18125, 2.84863 ], [ 2.63871, 8.23599, -0.93267 ], [ 2.86376, 6.73164, 3.74415 ], [ 0.87631, 6.79117, -0.02447 ], [ 1.04379, 5.65349, 3.38322 ], [ 7.0411, 7.99897, -2.19622 ], [ 6.5301, 7.19946, -1.85246 ], [ 6.36589, 6.02348, -2.69468 ], [ 5.77803, 5.26132, -2.13585 ], [ 5.82905, 6.30188, -3.62906 ], [ 7.36394, 5.60848, -2.96012 ], [ 1.60957, 14.82782, 6.83624 ], [ 2.02493, 14.80146, 5.36543 ], [ 2.48774, 15.81381, 4.84439 ], [ 1.80095, 15.84, 7.2577 ], [ 0.52651, 14.58635, 6.92253 ], [ 2.19595, 14.07054, 7.40322 ], [ 1.882, 13.647, 4.623 ], [ 2.285, 13.628, 3.203 ], [ 1.241, 14.175, 2.278 ], [ 1.56466, 14.76159, 1.26015 ], [ 2.534, 12.206, 2.74 ], [ 3.754, 11.591, 3.317 ], [ 4.992, 11.848, 2.776 ], [ 3.672, 10.747, 4.401 ], [ 6.119, 11.278, 3.294 ], [ 4.803, 10.164, 4.924 ], [ 6.022, 10.439, 4.364 ], [ 7.153, 9.878, 4.881 ], [ 1.50167, 12.81507, 5.05118 ], [ 3.20181, 14.20577, 3.08583 ], [ 2.59913, 12.18624, 1.65213 ], [ 1.66863, 11.58972, 2.98378 ], [ 5.08372, 12.51008, 1.92768 ], [ 2.71262, 10.53637, 4.85002 ], [ 7.08272, 11.49236, 2.85616 ], [ 4.72474, 9.49595, 5.76898 ], [ 7.91608, 10.17574, 4.38035 ], [ -0.36247, 13.52519, 3.42789 ], [ -0.09441, 14.01101, 2.5849 ], [ -1.11646, 14.53879, 1.69266 ], [ -0.61805, 15.03395, 0.82942 ], [ -1.76296, 13.70917, 1.32861 ], [ -1.74665, 15.277, 2.23734 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

6012803076129202441462319392425634574717984613965141446576571802218022338937622207126151061008906761621834510013117201825825158010022753914279810866069641

1

ORCA

ωB97M-V

null

[[-0.4949309165654229, -0.034041974056636184, -0.13843524943076527], [1.9845374402282323, 0.36212082989781935, 0.3003306342640193], [-1.3794168500421071, -0.21600590043535914, 0.11159545009082183], [-0.6936243439851615, -0.21776000998794962, -0.6571306171917182], [0.3871504696320437, -0.5650316381499838, 0.11722205267186223], [0.2633226867996713, 0.5915241328487981, -0.1673443755945639], [-0.0417762643235812, -1.1466291523235013, 0.9359127828194046], [-0.6997429529041236, 0.017459437283365072, 0.2637183796059325], [1.4389303850775432, 0.01663863824846682, -1.2764988737728042], [-0.5874153554220676, -0.2323735958123262, 0.19357492628361933], [0.18303026578397827, 0.08765266716662187, 0.12310190893332322], [-0.32980092944597633, 0.7324977297773508, -0.15438406064921334], [0.1943680602464229, 0.8797852366356752, -0.6819650073372], [-0.22566615280311103, 1.3603188485909041, -0.3249407727749195], [-0.6492520880265844, -0.328082146853477, 1.223483082556988], [0.5705923176410141, 0.05823065730566283, -0.9410421854337471], [0.18433011279589145, 0.061694499166944694, 0.06053765692361015], [0.007115837066047802, 0.3396345770239573, 0.027629539446319067], [0.14295792307550723, -0.02673469263481052, 0.020338147443224364], [-0.18731074149272406, -0.008202745298139292, 0.03667771494949295], [0.033938615701784317, -0.48756177439688725, 0.3822452158081486], [0.32091205950664875, -0.93539696806442, 0.13569836133194155], [0.37794453122703625, -0.4253658072316763, -0.3028423965531209], [-0.2600484895218191, -0.2729535257450474, 0.5483911487071018], [-1.071652024694683, 1.3497955282491056, 0.06841680315354903], [0.08910086684209106, -0.14352505705344817, -0.36876486949831205], [2.3725276836379305, 0.4369212198820478, 1.531669363166286], [-1.7841654422724593, 0.09156789193282397, -1.636121773917569], [-0.33915866579303483, 0.14232630582543487, 0.1644476677112229], [-0.6041364746661475, 0.28228251715660235, -1.5576289195617747], [0.4980656571973256, -1.0761803033447377, -0.7603401051593575], [0.3312879527820988, -0.6604626642950472, 1.0558438014076603], [0.8248768048185272, -2.279058460774436, 0.21720346895582934], [-0.02972159482382818, 2.0477314068715353, 1.9179062169323333], [0.36241959210761504, 0.2139906696260832, -0.09753552566280843], [0.005912200741660922, -0.05098683071462681, -0.1041918037152686], [0.10102461575903172, 0.17074357991751302, 0.13494590222420655], [-0.08705262306574305, -0.1809698863997969, -0.29821626170939286], [-0.37619001029790905, 0.9837109825758177, -0.37887619623858154], [-0.22331678140188113, 0.6265172094583399, 0.26380008927053933], [-0.14936902071208, -0.24084409581380567, -0.5232974370772826], [0.057213580240680205, -0.07679772591415684, 0.10269099926516585], [-0.23998503876099211, -1.350927842166438, 0.6020667364657557], [0.2521306224753611, 0.4481879490477733, -0.028382204242322427], [-0.5041780954682368, 0.2915253251837137, -0.7574296675841033], [-0.3901534155059936, -0.07201727344709032, 0.6158651796826139], [0.40055229444543317, -0.5660528289803336, -0.1304670401806257], [-0.25177601590070514, 0.3941729242242552, -0.0734948351228682], [0.4800666995860472, -1.046144673957188, 0.44345753025198587], [-0.22380729649985726, 0.9534323324991985, 0.0023839784523817732], [-0.8698823235333234, 0.40789613695696014, 0.056796033055905505], [0.22388628079490822, -0.12436437210246161, 0.6463635048298437], [-0.022149746866821994, -0.44815503892483544, -0.5423417538904434], [0.8183614232298948, 0.4093781209305078, -0.49689534237241334], [0.20754403934115093, 0.2426664938714923, 0.1457767265272061], [-0.05019385101802451, -2.133435280539562, -0.8849926979478612], [0.6248431126421422, 1.2097095276206016, -0.09074740143032826], [-0.06115981251333787, -0.09500771968877458, -0.1344572383206457], [0.01963279094894424, 0.09939978128310673, -0.09247909096166729], [0.030260343820735145, 0.1382937873241994, 0.22033800389946379], [-0.19697839863813696, -0.031199927830612404, 0.29360267385003497], [0.9225892738141939, 0.5484403082032402, 0.1557761588494868], [-0.22428418475005438, -0.10174894699606823, -0.1587886692279155], [-0.6655414161733056, -0.5226883426925959, 0.3854374977331257], [-0.3401539399015711, 0.1104974346922388, -0.8105381213648162], [0.025668610339890676, -0.15516053386227954, 0.018838937077201398], [-0.02442681884172266, -0.33961863618315924, -0.0338819485838506], [-0.017139592026062283, 0.08601446295325332, -0.11549349988661571], [0.12030439421739982, 0.024247561515845242, -0.018530507518792694], [0.13866885988155733, 0.11575894059693678, 0.0687275981270439], [-0.012631573670441118, 0.04198051277406458, -0.11459273953739176], [0.021010593814566575, -0.08865899701958257, 0.16819767337586333], [-0.06203414192007732, -0.11374530387174064, 0.027990213824891697], [0.08467286122286269, 0.023408404802995688, 0.005831210985993414], [-0.11528760592998542, -0.2461318269727198, 0.11395258622418238], [-0.8417667427088651, 0.26274516556417804, 0.9028113697919204], [0.08236822702000153, -0.17554511543208662, -0.39653458549951975], [0.4942518367474259, 0.6844215423262464, -0.42547723885106126], [0.3191544532534961, -0.30321052713142166, 0.5559955468325762], [-0.6693401699575479, 0.17754466251089998, 0.15167483762248427], [-0.12896392173750387, -0.470052200598109, 0.029879563413930135], [0.3827587165701141, 0.8724043702358432, -0.4616352309684708], [-0.45583127367803533, -0.7277002566060774, 0.24068916112566208], [-0.13246725574631119, -0.8183374605466307, -0.4692889942783521], [0.6862162753118385, 0.12379554119630672, 0.06411226191740492], [-0.4385553617521162, 0.4556089246599361, -0.2768816574500892], [0.13777154481082846, 0.4577499338453153, 0.16614156202325045], [-0.252439771942709, -0.43318458395485093, 0.9749425431176161], [-1.4917750950761492, 1.404412036991381, -0.5480304743285291], [0.45046898052184003, -0.30655748663420684, 0.015094999216477686], [-0.2014000279210461, -0.47685698558032646, -0.1966297570232635], [-0.32650698609436135, -0.022007204896847182, 0.01265980438527379], [-0.04162204954437684, 0.4504924804065003, -0.43550983840661533], [-0.11059570226244869, -0.0432649845879177, 0.22035060230590092], [0.4498512986519491, 0.3909486063514808, -0.6191628768451265], [-0.25564814897468535, -0.36641328694819725, 0.7033680029457342], [0.7982725699679252, -0.29247478223047235, 0.25405617319963125], [-0.02258549746334673, -0.5452420098964136, 0.5289700109863019], [0.17015464298312571, 0.11461613657791794, -0.052122384222185895], [-0.26269775441832066, 0.15505450155993902, 0.017461956964652508], [9.624154076654357E-4, 0.2096719358994221, -0.06489475151232074], [-0.1864322983206174, -0.06693209381044558, 0.04739463937388711], [-0.06211698287016007, 0.13062043220675656, -0.1441626906853701], [-0.15020354943889141, -0.11089564717978746, -0.002217936597746611], [0.19036084140219592, 0.037379471899076734, -0.030228719249474498], [0.09287072142462839, -0.10546619680397197, 0.09764783145733404], [0.21993408356246805, 0.11208848487008537, -0.018270260437247773], [0.06591337123931608, 0.20182030047537663, -0.16179315776387812], [1.0372212998108428, -0.09910904091577713, -0.06319849178520708], [-0.5188747279309646, 0.02501878967806827, -0.12122814023061321], [-0.37769703681812977, -0.43374313044758767, 0.7596922899581515], [0.3625325149669458, 0.6081274441371738, 0.13703281539500659], [0.37021548601093446, -0.4356593737777144, -0.4484232050047123]]

null

-76,135.344609

null

2.857586

0.770424

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C39H54N11O9", "data_id": "biomolecules", "homo_energy": [-9.69579779988639], "homo_lumo_gap": [6.803254676882176], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [218.00003972936, 218.00003972936, 436.000079458721], "lowdin_charges": [0.001295, -0.493234, 0.067124, 0.098899, 0.090564, 0.080185, 0.068859, -0.19703, -0.465713, 0.090642, -0.042206, -0.186058, 0.168295, 0.02488, -0.049171, 0.137556, 0.133634, 0.158077, 0.122756, 0.125309, 0.183016, 0.157483, 0.16758, 0.18924, 0.131876, -0.199964, -0.395823, 0.030563, -0.0825, -0.317649, 0.111741, -0.06159, -0.195324, 0.071641, 0.13346, 0.143565, 0.128621, 0.114187, 0.124814, 0.129883, 0.161757, 0.124054, 0.023441, -0.065505, 0.090859, 0.090431, 0.08706, -0.003468, -0.524095, 0.051547, 0.093418, 0.086589, 0.084147, 0.089277, -0.230026, -0.425355, 0.051782, -0.080061, -0.242894, -0.03473, -0.023776, -0.024377, 0.005493, -0.316812, 0.046439, 0.144051, 0.153248, 0.127852, 0.092177, 0.10682, 0.118625, 0.111247, 0.119178, 0.092215, 0.124591, 0.017111, -0.065473, 0.090164, 0.086075, 0.089639, -0.001444, -0.49614, 0.030491, 0.092305, 0.08619, 0.0822, 0.11585, -0.218559, -0.462583, 0.062266, -0.098911, -0.240889, -0.054605, -0.034392, -0.031374, -0.027283, -0.339059, 0.036208, 0.135269, 0.138204, 0.138109, 0.129242, 0.132053, 0.115906, 0.127147, 0.11369, 0.10459, 0.126574, 0.017732, -0.069301, 0.091856, 0.087715, 0.088744], "mulliken_charges": [-1.171143, 0.68389, -0.589151, 0.317473, 0.316068, 0.291053, -0.220898, 0.235594, -0.175432, -0.715489, -0.608175, -0.081015, 0.068568, -0.601275, -0.247135, -0.050112, 0.340673, 0.589145, 0.250597, 0.356516, 0.267796, 0.479442, 0.444243, 0.221452, 0.499847, 0.272226, 0.156474, -0.747577, -0.675972, -0.365089, 0.157016, -0.949888, -0.802635, 0.140251, 0.439836, 0.255669, 0.478935, 0.547629, 0.427192, 0.49748, 0.199276, 0.19904, -0.063653, -0.945817, 0.320939, 0.309071, 0.297188, -1.167557, 0.592512, -0.581482, 0.314602, 0.300767, 0.299008, -0.079741, 0.960997, 0.030188, -0.694246, -0.634888, 0.162822, -0.303539, -0.522285, -0.563397, -0.963587, 1.04846, -0.590362, 0.260741, 0.227644, 0.603012, -0.362061, 0.299097, 0.446084, 0.239012, 0.423955, 0.265035, 0.210456, -0.112359, -0.940284, 0.297891, 0.299323, 0.303535, -1.349731, 0.708189, -0.603655, 0.303826, 0.422951, 0.267269, 0.143088, 1.614844, 0.066759, -0.667885, -3.108252, 1.014669, -1.158946, -0.29378, 0.206857, -1.317039, 0.51018, -0.384577, 0.313123, -0.402097, 0.549602, 0.442739, 0.551099, 0.563891, 0.665667, 0.452112, 0.290893, 0.244041, -0.163375, -0.904043, 0.337534, 0.283342, 0.281231], "n_basis": 2696, "n_scf_steps": 15, "nl_energy": 43.84297792798699, "num_atoms": 113, "num_ecp_electrons": 0, "num_electrons": 436, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "protein_core/3zjr_coreA189_1_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "12465058935626802986314989699900040492433608941817747603494865537590480370654643845670628136854175744235911348351472285219687350531123070597862092480662735", "id": "MD_1246505893562680298631498"}

MD_1246505893562680298631498

2025-06-18T12:48:10

10739438319307991113182308885445452667664623757237435733695735900008090503799428915269008088519874883105211183192459163142800811297316109531632254562549390

PO_1073943831930799111318230

null

[ "OMol25_train_4M_data0074_40808" ]

[ "DS_k8m3sm6ves4u_0" ]

2025-06-18T12:48:00

10213980765893729954987007023074278386646479448115718112809133086301712274144273759987436973335046437355926291067649411341258125091905095712645540370933701

CO_1021398076589372995498700

OMol25_train_4M

[ "Daniel S. Levine", "Muhammed Shuaibi", "Evan Walter Clark Spotte-Smith", "Michael G. Taylor", "Muhammad R. Hasyim", "Kyle Michel", "Ilyes Batatia", "Gábor Csányi", "Misko Dzamba", "Peter Eastman", "Nathan C. Frey", "Xiang Fu", "Vahe Gharakhanyan", "Aditi S. Krishnapriyan", "Joshua A. Rackers", "Sanjeev Raja", "Ammar Rizvi", "Andrew S. Rosen", "Zachary Ulissi", "Santiago Vargas", "C. Lawrence Zitnick", "Samuel M. Blau", "Brandon M. Wood" ]

The Train 4M set from OMol25 (~4 million structure training subset). From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.

[ "Ag", "Al", "Ar", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "He", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "Kr", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ne", "Ni", "O", "Os", "P", "Pb", "Pd", "Pm", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Tc", "Te", "Ti", "Tl", "Tm", "V", "W", "Xe", "Y", "Yb", "Zn", "Zr" ]

83

3,986,754

218,680,957

0

3,986,754

0

3,986,754

-68,056.580624

14,453,561,092.560999

0

2025-06-28T06:18:55

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.00007726781623696662, 0.00012065522467966883, 0.0000018520131133320401, 0.00041476405282056636, 0.00009308538008638768, 0.001046620625498726, 0.00008073405312562264, 0.0000768059561766048, 0.00005336541489527138, 0.0029135687384064263, 0.31536548013186166, 0.0001114317420880868, 0.00007101212749860062, 0.00003500076140603318, 0.006592508189910656, 0.00013982927649251143, 0.0001263758874075167, 0.00009163577969891544, 0.00010624153249887232, 0.000015351130917174466, 0.000011738562128205795, 0.00003588332567979387, 0.010901072652613277, 0.00014250897941698692, 0.00006852905806517026, 0.000022343052028988515, 0.00023419048783475006, 0.4953980240721189, 0.0000021492497858421208, 0.00006439518188133775, 0.00008038651486238008, 0.000011770572231399188, 0.0010671116644143824, 0.00010103760429400352, 0.00020845893773914663, 0.00011573024165977104, 0.000001742264188097549, 0.00003498246991849409, 0.0001799562272813723, 0.000032014676065278056, 0.00012672342567075925, 0.00014252727090452598, 0.00006948936116097206, 0.05805382496108246, 0.00013469851423779895, 0.00002831979558238352, 0.000015172788913668418, 0.0000019297519353731383, 0.00006662674336110574, 0.08532467689904978, 0.00006659473325791235, 0.004988518501864796, 0.00011119395275007873, 0.00021660322256592283, 0.000014281078896138176, 0.000015355703789059235, 0.00020024605983409886, 0.00008621235364357766, 0.00010354353808685774, 0.00008072033450996832, 0.00016728479928867333, 0.009765998966247436, 0.00027891317486780523, 0.00006482960471039095, 0.0007323317137303364, 0.0012771116599786967, 0.00002006118895848805, 0.00011783833559865023, 0.00008732356151157689, 0.00005063998325194818, 0.000017568973781288144, 0.00006244256558654076, 0.0002957413434037606, 0.00022616509767697788, 0.00010483308795836301, 0.000015909021287116465, 0.00023834722837800642, 0.0001179983861146172, 0.000002094375323224875, 0.00008623064513111675, 0.000030244974645871887, 0.00007292816081831945, 0.00007229253162633636 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.48550/arXiv.2505.08762', 'source-data': 'https://huggingface.co/facebook/OMol25', 'other': None}

null

10382328551801309838468917688819353282268196554419156605156160996020197214316624755887037769709401024918008582760438565827889056727585001781110723237179842

DS_k8m3sm6ves4u_0

OMol25_train_4M__Levine-Shuaibi-Spotte-Smith-Taylor-Hasyim-Michel-Batatia-Csanyi-Dzamba-Eastman-Frey-Fu-Gharakhanyan-Krishnapriyan-Rackers-Raja-Rizvi-Rosen-Ulissi-Vargas-Zitnick-Blau-Wood__DS_k8m3sm6ves4u_0

C3H12N2O

A12B3C2D

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

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

[ 0.16666666666666666, 0.6666666666666666, 0.1111111111111111, 0.05555555555555555 ]

4

18

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.143534, -2.988387, -0.650233 ], [ 0.182426, -1.747271, 0.139949 ], [ 1.113222, -0.941501, -0.585537 ], [ 2.047612, -0.125073, 0.20492 ], [ 1.367527, 0.814242, 1.225479 ], [ 0.546685, -3.792862, -0.396662 ], [ -1.192986, -3.307395, -0.519036 ], [ -0.029195, -2.764181, -1.727976 ], [ 0.661249, -1.909835, 1.142849 ], [ -0.636312, -1.063065, 0.408016 ], [ 1.646338, -1.323815, -1.358763 ], [ 2.623709, -0.870031, 0.821132 ], [ 2.5914, 0.413068, -0.556505 ], [ 0.85735, 0.096611, 1.771053 ], [ 0.626911, 1.330785, 0.770169 ], [ -3.543735, 4.97106, 0.297997 ], [ -3.092983, 4.006401, -0.840279 ], [ -3.834514, 4.266082, -0.287943 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

1383408693396713991715233047099768857953653304799897682416062596939222578503006510196011455056851886959358407634445970621607668767734202348450499806118823

1

ORCA

ωB97M-V

null

[[-0.8038387516201344, -0.10805416659650169, -0.3652644665473288], [0.8441106119489165, 0.8708435048113786, 1.0437605926606723], [0.9224132046564762, 1.8800045025198855, -0.7429425286227023], [-1.6910115395243637, -0.4615936819382617, 1.1028918560493577], [0.6291471910796825, -2.510566983152099, -0.9296937980254818], [-0.15844136458678643, -0.0741747891160056, -0.043841580226203256], [0.5703303222091881, -0.07292456439883475, 0.11597517038905224], [-0.07365336935570814, -0.10004533391336061, 0.4696795962999714], [-0.38608017072762246, -0.8176831661649714, -0.39623458916011384], [-0.46447270063052354, -0.6762069699526765, -0.36828715849504146], [-0.5349665439179913, -0.5372535917739074, 0.24869732532193095], [0.20277860211767482, 1.142338597889606, -0.28353675279500634], [0.682547516513201, 0.33554760255367294, 0.40328707423950616], [0.28481191721471605, 0.9593970865934259, 0.15265303960474647], [-0.02650725283206932, 0.17205746515374187, -0.4065848742461529], [0.20544097964128447, -0.0773711848063499, -0.15930684939798628], [0.12739308043202385, 0.18392130736252213, 0.1254561654309267], [-0.3300017326179646, -0.1082355836491969, 0.03329172609778607]]

null

-8,332.329622

null

2.75011

0.992019

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H12N2O1", "data_id": "biomolecules", "homo_energy": [-8.574607061524386], "homo_lumo_gap": [9.37777833141961], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [25.999996928017, 25.999996928017, 51.999993856034], "lowdin_charges": [-0.091327, -0.337338, -0.140114, -0.2704, 0.001529, 0.072311, 0.076412, 0.076476, 0.107593, 0.106207, 0.100282, 0.114968, 0.097548, 0.040027, 0.045892, 0.031519, 0.029383, -0.060968], "mulliken_charges": [-1.138311, -0.158933, -0.367826, -0.64042, -0.639942, 0.307749, 0.319595, 0.303471, 0.248643, 0.225351, 0.210075, 0.418199, 0.363727, 0.282765, 0.265987, 0.321802, 0.319179, -0.641113], "n_basis": 333, "n_scf_steps": 12, "nbo_charges": [-0.62057, -0.22121, -0.65731, -0.04982, -0.82205, 0.21402, 0.21907, 0.21064, 0.14966, 0.18374, 0.36673, 0.14938, 0.1892, 0.34026, 0.34825, 0.47166, 0.47122, -0.94287], "nl_energy": 5.5579678721475805, "num_atoms": 18, "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_2134839_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": "4931636715025763315595850496465629633254077198796785275564215836609257627517374425961720968216685647037305195942658895717966539496536081739895466110372575", "id": "MD_4931636715025763315595850"}

MD_4931636715025763315595850

2025-06-18T12:48:11

125467342859420239323080357011984441745983698411453239859321707354910955055957240499687295517778636877950413513368594705584703310476817725060699722930458

PO_1254673428594202393230803

null

[ "OMol25_train_4M_data0074_41730" ]

[ "DS_k8m3sm6ves4u_0" ]

2025-06-18T12:48:01

1025602134690979555848242302701252125411228848548136152790717353687034138904944583891501996558319019780296354615519243346057977568578491943873071077638943

CO_1025602134690979555848242

OMol25_train_4M

[ "Daniel S. Levine", "Muhammed Shuaibi", "Evan Walter Clark Spotte-Smith", "Michael G. Taylor", "Muhammad R. Hasyim", "Kyle Michel", "Ilyes Batatia", "Gábor Csányi", "Misko Dzamba", "Peter Eastman", "Nathan C. Frey", "Xiang Fu", "Vahe Gharakhanyan", "Aditi S. Krishnapriyan", "Joshua A. Rackers", "Sanjeev Raja", "Ammar Rizvi", "Andrew S. Rosen", "Zachary Ulissi", "Santiago Vargas", "C. Lawrence Zitnick", "Samuel M. Blau", "Brandon M. Wood" ]

The Train 4M set from OMol25 (~4 million structure training subset). From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.

[ "Ag", "Al", "Ar", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "He", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "Kr", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ne", "Ni", "O", "Os", "P", "Pb", "Pd", "Pm", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Tc", "Te", "Ti", "Tl", "Tm", "V", "W", "Xe", "Y", "Yb", "Zn", "Zr" ]

83

3,986,754

218,680,957

0

3,986,754

0

3,986,754

-68,056.580624

14,453,561,092.560999

0

2025-06-28T06:18:55

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.00007726781623696662, 0.00012065522467966883, 0.0000018520131133320401, 0.00041476405282056636, 0.00009308538008638768, 0.001046620625498726, 0.00008073405312562264, 0.0000768059561766048, 0.00005336541489527138, 0.0029135687384064263, 0.31536548013186166, 0.0001114317420880868, 0.00007101212749860062, 0.00003500076140603318, 0.006592508189910656, 0.00013982927649251143, 0.0001263758874075167, 0.00009163577969891544, 0.00010624153249887232, 0.000015351130917174466, 0.000011738562128205795, 0.00003588332567979387, 0.010901072652613277, 0.00014250897941698692, 0.00006852905806517026, 0.000022343052028988515, 0.00023419048783475006, 0.4953980240721189, 0.0000021492497858421208, 0.00006439518188133775, 0.00008038651486238008, 0.000011770572231399188, 0.0010671116644143824, 0.00010103760429400352, 0.00020845893773914663, 0.00011573024165977104, 0.000001742264188097549, 0.00003498246991849409, 0.0001799562272813723, 0.000032014676065278056, 0.00012672342567075925, 0.00014252727090452598, 0.00006948936116097206, 0.05805382496108246, 0.00013469851423779895, 0.00002831979558238352, 0.000015172788913668418, 0.0000019297519353731383, 0.00006662674336110574, 0.08532467689904978, 0.00006659473325791235, 0.004988518501864796, 0.00011119395275007873, 0.00021660322256592283, 0.000014281078896138176, 0.000015355703789059235, 0.00020024605983409886, 0.00008621235364357766, 0.00010354353808685774, 0.00008072033450996832, 0.00016728479928867333, 0.009765998966247436, 0.00027891317486780523, 0.00006482960471039095, 0.0007323317137303364, 0.0012771116599786967, 0.00002006118895848805, 0.00011783833559865023, 0.00008732356151157689, 0.00005063998325194818, 0.000017568973781288144, 0.00006244256558654076, 0.0002957413434037606, 0.00022616509767697788, 0.00010483308795836301, 0.000015909021287116465, 0.00023834722837800642, 0.0001179983861146172, 0.000002094375323224875, 0.00008623064513111675, 0.000030244974645871887, 0.00007292816081831945, 0.00007229253162633636 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.48550/arXiv.2505.08762', 'source-data': 'https://huggingface.co/facebook/OMol25', 'other': None}

null

10382328551801309838468917688819353282268196554419156605156160996020197214316624755887037769709401024918008582760438565827889056727585001781110723237179842

DS_k8m3sm6ves4u_0

OMol25_train_4M__Levine-Shuaibi-Spotte-Smith-Taylor-Hasyim-Michel-Batatia-Csanyi-Dzamba-Eastman-Frey-Fu-Gharakhanyan-Krishnapriyan-Rackers-Raja-Rizvi-Rosen-Ulissi-Vargas-Zitnick-Blau-Wood__DS_k8m3sm6ves4u_0

C5H7N

A7B5C

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

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

[ 0.38461538461538464, 0.5384615384615384, 0.07692307692307693 ]

3

13

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 2.803916, -0.334424, 1.401837 ], [ 2.120297, -0.12103, 0.494935 ], [ 1.169241, 0.177511, -0.574639 ], [ -0.167724, 0.474517, 0.078686 ], [ -0.989882, -0.57859, 0.798516 ], [ -1.429133, 0.133583, -0.606644 ], [ 1.089844, -0.678837, -1.254259 ], [ 1.556218, 1.016822, -1.169697 ], [ -0.199845, 1.441797, 0.575513 ], [ -1.385894, -0.320419, 1.801669 ], [ -0.864726, -1.673192, 0.815756 ], [ -1.311473, -0.384763, -1.574752 ], [ -2.216812, 0.889199, -0.690197 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

7226386560576810673606470984507801279932244376620741066078411813071261228507033935633176893546676766193980935882781788681519696051056028787292764926375280

1

ORCA

ωB97M-V

null

[[-0.5155930230313172, 0.16487925312031332, -0.8214085920815426], [0.8244599775426917, -0.24971249977043125, 0.763257021915065], [0.039307028083963406, -0.12441975366871807, 0.05325438960711574], [0.18000525984324656, 0.029777336344554258, 0.3084289927659649], [-0.8248224516936125, 0.43874480064727744, -1.050324568102705], [-0.2509775854649912, -0.4667968752188791, 0.671916466940848], [0.030150506285429878, 0.03579634071956211, 0.19706545619772114], [-0.23584175712724367, -0.11371311365774199, 0.1916110146972997], [0.21906664471271875, -0.17216298323541154, 0.11230759429795789], [-0.19333838477500312, 0.4255051096114244, -1.1303178669541325], [0.6419417727028005, 0.7028102277840036, -0.7117824528940848], [-0.13997976263789497, -0.32521665216485995, 0.9234370694343146], [0.22562172413714485, -0.3454911390890263, 0.4925555255982451]]

null

-6,786.939777

null

1.405707

0.751237

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H7N1", "data_id": "trans1x", "homo_energy": [-10.581936585769908, -10.581936585769908], "homo_lumo_gap": [11.510933304641807, 11.510933304641807], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [21.999999665232, 21.999999665255, 43.999999330488], "lowdin_charges": [0.141537, -0.231783, -0.151465, -0.375857, -0.06103, -0.093847, 0.124642, 0.125566, 0.141248, 0.096453, 0.095417, 0.099407, 0.089713], "lowdin_spins": [9.3e-05, -7.4e-05, -1.2e-05, -0.0, -1.6e-05, 1.3e-05, -3e-06, -2e-06, 0.0, -0.0, 0.0, 0.0, -0.0], "mulliken_charges": [-0.415489, 0.214616, -0.560005, 0.179715, -0.638004, -0.637297, 0.24968, 0.294694, 0.359689, 0.227528, 0.238067, 0.250461, 0.236346], "mulliken_spins": [0.000136, -0.000137, 1.8e-05, -1e-06, -3.5e-05, 2.6e-05, -7e-06, -3e-06, 1e-06, 1e-06, 4e-06, -1e-06, -1e-06], "n_basis": 285, "n_scf_steps": 15, "nbo_charges": [-0.3298, 0.29219, -0.50636, -0.23323, -0.42501, -0.41074, 0.24627, 0.25174, 0.22407, 0.22922, 0.22942, 0.2123, 0.21995], "nbo_spins": [0.00014, -0.00014, 1e-05, 0.0, -3e-05, 2e-05, -1e-05, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 4.642304346107576, "num_atoms": 13, "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": "trans1x/t1x_rxn9149_4010_4002_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": "10178311961358337414980462497259902433509619434862953234737524285309889536248518948444004418794183228829016114163899366326484070568937138567989155028636652", "id": "MD_1017831196135833741498046"}

MD_1017831196135833741498046

2025-06-18T12:48:10

13009343590371496129066361420758289868294871181925880478928602149038308859499269100434163140840073828299545385522056876930998023256290811267895331358552873

PO_1300934359037149612906636

null

[ "OMol25_train_4M_data0074_40752" ]

[ "DS_k8m3sm6ves4u_0" ]

2025-06-18T12:48:00

10271041094063228557392823606889003058483794411272318156351101605773041441796668471245096258732787960655213197516317346047287034463448051380471561798326615

CO_1027104109406322855739282

OMol25_train_4M

[ "Daniel S. Levine", "Muhammed Shuaibi", "Evan Walter Clark Spotte-Smith", "Michael G. Taylor", "Muhammad R. Hasyim", "Kyle Michel", "Ilyes Batatia", "Gábor Csányi", "Misko Dzamba", "Peter Eastman", "Nathan C. Frey", "Xiang Fu", "Vahe Gharakhanyan", "Aditi S. Krishnapriyan", "Joshua A. Rackers", "Sanjeev Raja", "Ammar Rizvi", "Andrew S. Rosen", "Zachary Ulissi", "Santiago Vargas", "C. Lawrence Zitnick", "Samuel M. Blau", "Brandon M. Wood" ]

The Train 4M set from OMol25 (~4 million structure training subset). From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.

[ "Ag", "Al", "Ar", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "He", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "Kr", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ne", "Ni", "O", "Os", "P", "Pb", "Pd", "Pm", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Tc", "Te", "Ti", "Tl", "Tm", "V", "W", "Xe", "Y", "Yb", "Zn", "Zr" ]

83

3,986,754

218,680,957

0

3,986,754

0

3,986,754

-68,056.580624

14,453,561,092.560999

0

2025-06-28T06:18:55

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.00007726781623696662, 0.00012065522467966883, 0.0000018520131133320401, 0.00041476405282056636, 0.00009308538008638768, 0.001046620625498726, 0.00008073405312562264, 0.0000768059561766048, 0.00005336541489527138, 0.0029135687384064263, 0.31536548013186166, 0.0001114317420880868, 0.00007101212749860062, 0.00003500076140603318, 0.006592508189910656, 0.00013982927649251143, 0.0001263758874075167, 0.00009163577969891544, 0.00010624153249887232, 0.000015351130917174466, 0.000011738562128205795, 0.00003588332567979387, 0.010901072652613277, 0.00014250897941698692, 0.00006852905806517026, 0.000022343052028988515, 0.00023419048783475006, 0.4953980240721189, 0.0000021492497858421208, 0.00006439518188133775, 0.00008038651486238008, 0.000011770572231399188, 0.0010671116644143824, 0.00010103760429400352, 0.00020845893773914663, 0.00011573024165977104, 0.000001742264188097549, 0.00003498246991849409, 0.0001799562272813723, 0.000032014676065278056, 0.00012672342567075925, 0.00014252727090452598, 0.00006948936116097206, 0.05805382496108246, 0.00013469851423779895, 0.00002831979558238352, 0.000015172788913668418, 0.0000019297519353731383, 0.00006662674336110574, 0.08532467689904978, 0.00006659473325791235, 0.004988518501864796, 0.00011119395275007873, 0.00021660322256592283, 0.000014281078896138176, 0.000015355703789059235, 0.00020024605983409886, 0.00008621235364357766, 0.00010354353808685774, 0.00008072033450996832, 0.00016728479928867333, 0.009765998966247436, 0.00027891317486780523, 0.00006482960471039095, 0.0007323317137303364, 0.0012771116599786967, 0.00002006118895848805, 0.00011783833559865023, 0.00008732356151157689, 0.00005063998325194818, 0.000017568973781288144, 0.00006244256558654076, 0.0002957413434037606, 0.00022616509767697788, 0.00010483308795836301, 0.000015909021287116465, 0.00023834722837800642, 0.0001179983861146172, 0.000002094375323224875, 0.00008623064513111675, 0.000030244974645871887, 0.00007292816081831945, 0.00007229253162633636 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.48550/arXiv.2505.08762', 'source-data': 'https://huggingface.co/facebook/OMol25', 'other': None}

null

10382328551801309838468917688819353282268196554419156605156160996020197214316624755887037769709401024918008582760438565827889056727585001781110723237179842

DS_k8m3sm6ves4u_0

OMol25_train_4M__Levine-Shuaibi-Spotte-Smith-Taylor-Hasyim-Michel-Batatia-Csanyi-Dzamba-Eastman-Frey-Fu-Gharakhanyan-Krishnapriyan-Rackers-Raja-Rizvi-Rosen-Ulissi-Vargas-Zitnick-Blau-Wood__DS_k8m3sm6ves4u_0

Datasets:

colabfit
/

OMol25_train_4M

Cite this dataset

View on the ColabFit Exchange

Dataset Name

Description

Dataset authors

Publication

Original data link

License

Number of unique molecular configurations

Number of atoms

Elements included

Properties included