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OMat24_validation_rattled_300

id string	hash string	name string	last_modified timestamp[us]	nconfigurations int32	nproperty_objects int64	nsites int64	nelements int32	elements list	total_elements_ratios list	nperiodic_dimensions list	dimension_types list	energy_count int64	energy_mean float64	energy_variance float64	atomization_energy_count int64	adsorption_energy_count int64	energy_above_hull_count int64	formation_energy_count int64	atomic_forces_count int64	electronic_band_gap_count int64	cauchy_stress_count int64	authors list	description string	extended_id string	license string	links string	publication_year string	doi string	equilibrium bool	methods list	software list	date_added_to_colabfit timestamp[us]	date_requested timestamp[us]
DS_mm4npn96qxo1_0	1089736611212157014602167163883936961796773698586364644456332702962326995890186254757406436791689608103542982340591369806262513014934582666346424670089989	OMat24_validation_rattled_300	2025-09-23T20:03:55	62,451	62,451	883,431	84	[ "Ac", "Ag", "Al", "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", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "Np", "O", "Os", "P", "Pa", "Pb", "Pd", "Pm", "Pr", "Pt", "Pu", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Tc", "Te", "Th", "Ti", "Tl", "Tm", "U", "V", "W", "Xe", "Y", "Zn", "Zr" ]	[ 0.020035520600929783, 0.015119460376645149, 0.016455161750040467, 0.01471988191494299, 0.019411815976573155, 0.007292023938485292, 0.028418744644460064, 0.01741845146932811, 0.010725229248237836, 0.01854021423291689, 0.006927535936592671, 0.03001479459063583, 0.02256656150848227, 0.00980495364097479, 0.020000430141120247, 0.01210054888270844, 0.010171705543500284, 0.018579832493992175, 0.018776791849052163, 0.01441991508108726, 0.007322586597029083, 0.001765842493641269, 0.01570015088897718, 0.014793458685511376, 0.015439802316196738, 0.0010085677319451095, 0.011543629327021578, 0.012377876710235434, 0.015520170788663743, 0.022646929980949276, 0.01855040178576482, 0.013912801339323615, 0.02503647709894717, 0.014261442036786122, 0.03537684323959653, 0.043255217441996036, 0.003562247645826329, 0.0008806573461877612, 0.009362361067248037, 0.004823240298336825, 0.008553016590995789, 0.013673959822555468, 0.004116903300880318, 0.002764222672738448, 0.004768906683147864, 0.012578231916244732, 0.0009904565268821222, 0.03478143737315082, 0.009397451527057574, 0.0131260958694001, 0.0018688499724370097, 0.014916841270002977, 0.015479420577272023, 0.0048322959008683195, 0.004953414584727047, 0.01516700228993549, 0.0023986027205293906, 0.0030721131588092336, 0.00747879574069735, 0.015113800625062965, 0.011093113101079768, 0.01888093127816434, 0.012760475917191042, 0.007625949281834122, 0.022168114997096547, 0.011380628481454692, 0.004296883401193755, 0.009747224174836517, 0.003257753010704854, 0.004294619500560881, 0.002870626002483499, 0.008446613261250737, 0.018103281410772318, 0.003015515642987398, 0.0027064932066001757, 0.01140213553746699, 0.005728800551486194, 0.0011183669126394705, 0.0028876052572300494, 0.0085009468764397, 0.000009055602531493688, 0.006303831312236044, 0.010051718809957994, 0.004677218707516489 ]	[ 3 ]	[ [ 1, 1, 1 ] ]	62,451	-55.887692	858.020731	0	0	0	0	62,451	0	62,451	[ "Luis Barroso-Luque", "Muhammed Shuaibi", "Xiang Fu", "Brandon M. Wood", "Misko Dzamba", "Meng Gao", "Ammar Rizvi", "C. Lawrence Zitnick", "Zachary W. Ulissi" ]	The rattled-300 validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations. The dataset is available in subdatasets and subsampled sub-datasets based on the structure generation strategy used. There are two main splits in OMat24: train and validation, each divided into the aforementioned subsampling and sub-datasets.	OMat24_validation_rattled_300__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_mm4npn96qxo1_0	CC-BY-4.0	{'source-publication': 'https://doi.org/10.48550/arXiv.2410.12771', 'source-data': 'https://fair-chem.github.io/inorganic_materials/datasets/omat24.html', 'other': ['https://doi.org/10.1002/adma.202210788', 'https://huggingface.co/datasets/fairchem/OMAT24']}	2025	10.60732/b3c0c67d	false	[ "DFT-PBE+U" ]	[ "VASP" ]	2025-02-25T00:00:00	2025-02-25T00:00:00

Cite this dataset
Barroso-Luque, L., Shuaibi, M., Fu, X., Wood, B. M., Dzamba, M., Gao, M., Rizvi, A., Zitnick, C. L., and Ulissi, Z. W. OMat24 validation rattled 300. ColabFit, 2025. https://doi.org/10.60732/b3c0c67d

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https://materials.colabfit.org/id/DS_mm4npn96qxo1_0

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Dataset Name

OMat24 validation rattled 300

Description

The rattled-300 validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations. The dataset is available in subdatasets and subsampled sub-datasets based on the structure generation strategy used. There are two main splits in OMat24: train and validation, each divided into the aforementioned subsampling and sub-datasets.

Dataset authors

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Brandon M. Wood, Misko Dzamba, Meng Gao, Ammar Rizvi, C. Lawrence Zitnick, Zachary W. Ulissi

Publication

https://doi.org/10.48550/arXiv.2410.12771

Original data link

https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

License

CC-BY-4.0

Number of unique molecular configurations

62451

Number of atoms

883431

Elements included

Ac, Ag, Al, 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, Hf, Hg, Ho, I, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Xe, Y, Zn, Zr

Properties included

energy, atomic forces, cauchy stress

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:

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