Datasets:

colabfit
/

OMol25_train_neutral

property_id string	property_hash string	last_modified timestamp[us]	dataset_id string	multiplicity int32	software string	method string	energy float64	atomic_forces list	cauchy_stress list	cauchy_stress_volume_normalized bool	electronic_band_gap float64	electronic_band_gap_type string	formation_energy float64	adsorption_energy float64	atomization_energy float64	max_force_norm float64	mean_force_norm float64	energy_above_hull float64	configuration_id string	configuration_hash string	structure_hash string	cell list	positions list	pbc list	chemical_formula_hill string	chemical_formula_reduced string	chemical_formula_anonymous string	elements list	elements_ratios list	atomic_numbers string	nsites int32	nelements int32	dimension_types string	names list	labels list	property_metadata_path string	configuration_metadata_path string	hash string
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PO_1000886310870739054146044	10008863108707390541460441400486334517177563510455409228518719887711463294120382638029560731479289550703119778819927488422797504959043655783475479473372891	2025-06-18T16:03:19	DS_izdsom1hklzv_0	1	ORCA	ωB97M-V	-10,283.501261	[ [ 0.001442491826022163, 0.09332950910720965, -0.10843803232733212 ], [ -0.019487009388742725, 0.15776048499644135, 0.048815071133127455 ], [ -0.09100214635069451, -0.4318168598143783, -0.1545030513124607 ], [ -0.034434890071274545, -0.08429485760768056, 0....	null	null	null	null	null	null	null	0.467566	0.190631	null	CO_9672944100211290728039939	9672944100211290728039939488377125528028110231152906460083743066026991516722283077091716419945480263810588193784765590102819834538875626816652489747022335	12139545712008578050388969846969333193852063096968370305579948783357918413200700177533720077895725404976355016059903800337460537018426102262925759866493911	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ -2.061585, -0.378325, -0.552101 ], [ -1.121353, 0.199103, 0.253642 ], [ -1.161742, 1.356308, 0.615042 ], [ -0.048112, -0.768151, 0.75716 ], [ 1.084505, -0.046908, 1.193082 ], [ 1.748385, 0.599395, 0.224373 ], [ 1.4...	[ false, false, false ]	C3H6N2O2	C3H6N2O2	A6B3C2D2	[ "C", "H", "N", "O" ]	[ 0.23076923076923078, 0.46153846153846156, 0.15384615384615385, 0.15384615384615385 ]	[7, 6, 8, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1]	13	4	[0, 0, 0]	[ "OMol25_train_neutral_data0042_138595" ]	null	data/MD/6753/MD_9220157479723966354416753.json	null	null
PO_1000804590584196554096236	10008045905841965540962365399349072491428702899222727127441213070843321718475651626614547352845975997915399428311413931514751283731997157930386777149771486	2025-06-18T16:03:20	DS_izdsom1hklzv_0	1	ORCA	ωB97M-V	-8,199.363046	[ [ -0.0915876894286538, -0.24584144655985984, -0.16089599695935053 ], [ 0.04305888494301905, -0.3744128636592621, -0.6504095987567912 ], [ -0.18150318465759224, -0.333691523042042, -0.04202489001796367 ], [ 0.19188771684031355, -0.24356206059194013, 0.10750...	null	null	null	null	null	null	null	0.959064	0.461403	null	CO_1222047708615560552818913	12220477086155605528189133295356937008621341240856887206779337593091027289039594997874658521985207596271113843120406167706520666664190439582105996463054030	457949805930129730255368341791793688772029677886948830602410728589041035155775601172926172036890752526618375882153072001175965505640812482900767976187704	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ -1.937648, 0.56961, 0.364957 ], [ -0.646836, 0.17324, 0.326152 ], [ 0.476205, 1.03574, 0.424967 ], [ 1.485871, 0.109993, -0.074642 ], [ 1.054185, -1.089073, -0.391881 ], [ -0.27357, -1.072422, -0.171005 ], [ -1.919...	[ false, false, false ]	C3H4N2O	C3H4N2O	A4B3C2D	[ "C", "H", "N", "O" ]	[ 0.3, 0.4, 0.2, 0.1 ]	[8, 6, 6, 6, 7, 7, 1, 1, 1, 1]	10	4	[0, 0, 0]	[ "OMol25_train_neutral_data0053_125822" ]	null	data/MD/8209/MD_7998942165993473090538209.json	null	null
PO_1000818079257099872956146	10008180792570998729561463434086171714669458453859101505587419296947112440454813036138232560920410825578444015019995177922413908964679592205917262167407081	2025-06-18T16:03:22	DS_izdsom1hklzv_0	1	ORCA	ωB97M-V	-39,039.932534	[ [ -0.31928928191340733, -0.32098867838661355, -0.16765182813369786 ], [ -0.02509767112898507, 0.04799617471471155, -0.04140808232321335 ], [ 0.2635076519749957, 0.22323476320487182, 0.010366791569575078 ], [ 0.021640308448156606, 0.1781273773751693, 0.1303...	null	null	null	null	null	null	null	0.634778	0.203353	null	CO_1212134934632595391762162	12121349346325953917621626304229568991452928916919303434015467546070446686178594033623267357365127201615074570082726854898639498516826757623586010521208742	6233913297648325081771554778137280261999026996194690050407340851448315994125321107121977711102246728326998789115995139292062828941474525133893886056192312	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ -4.601104, -2.056919, -0.100599 ], [ -4.325747, -2.955587, 0.455221 ], [ -4.002964, -0.902597, 0.446191 ], [ -2.654951, -0.821933, 0.63195 ], [ -2.250066, 0.279264, 1.380657 ], [ -0.919264, 0.545746, 1.629115 ], [ ...	[ false, false, false ]	C20H24N2O2S	C20H24N2O2S	A24B20C2D2E	[ "C", "H", "N", "O", "S" ]	[ 0.40816326530612246, 0.4897959183673469, 0.04081632653061224, 0.04081632653061224, 0.02040816326530612 ]	[6, 1, 8, 6, 6, 6, 6, 6, 6, 8, 6, 1, 1, 1, 1, 6, 7, 6, 7, 6, 6, 6, 6, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 16, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]	49	5	[0, 0, 0]	[ "OMol25_train_neutral_data0053_128163" ]	null	data/MD/5340/MD_9858147764370011319925340.json	null	null

End of preview. Expand in Data Studio

Cite this dataset
Levine, D. S., Shuaibi, M., Spotte-Smith, E. W. C., Taylor, M. G., Hasyim, M. R., Michel, K., Batatia, I., Csányi, G., Dzamba, M., Eastman, P., Frey, N. C., Fu, X., Gharakhanyan, V., Krishnapriyan, A. S., Rackers, J. A., Raja, S., Rizvi, A., Rosen, A. S., Ulissi, Z., Vargas, S., Zitnick, C. L., Blau, S. M., and Wood, B. M. OMol25 train neutral. ColabFit, 2025. https://doi.org/10.60732/3c2ddc75

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This dataset is also available on the ColabFit Exchange:

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Dataset Name

OMol25 train neutral

Description

The Train neutral set from OMol25. 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.

Dataset authors

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

Publication

https://doi.org/10.48550/arXiv.2505.08762

Original data link

https://huggingface.co/facebook/OMol25

License

CC-BY-4.0

Number of unique molecular configurations

34335828

Number of atoms

929562799

Elements included

B, Br, C, Ca, Cl, F, H, I, K, Li, Mg, N, Na, O, P, S, Si

Properties included

energy, atomic forces

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

Downloads last month: 8

Size of downloaded dataset files:

63.9 GB

Size of the auto-converted Parquet files:

63.9 GB

Number of rows:

34,335,829

Collection including colabfit/OMol25_train_neutral

OMol25 -- Open Molecules 2025 -- ColabFit

Collection

Datasets from Meta's Open Molecules 2025 in ColabFit format • 5 items • Updated Nov 7, 2025