Meta Family

42 datasets | 542M total configurations

Overview

Total Downloads

5,194

Total Configurations

542M

Unique Elements

Property Types

Methods Used

Software Packages

Elements Included

89 Elements

Ac 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 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 Yb Zn Zr

Calculated Properties

4 Property Types

Energy (42 datasets) Adsorption Energy (13 datasets) Atomic Forces (42 datasets) Cauchy Stress (24 datasets)

Methods

4 Methods

DFT-PBE DFT-PBE+U DFT-rPBE DFT-ωB97M-V

Software

3 Software

ORCA VASP VASP 6.3

Related Families

2 Related Families

Member Datasets

42 Datasets

Dataset Name	Downloads	Configurations	Elements	Properties	Links
OC20_IS2RES_train This dataset contains all frames from the trajectories for the training configurations in the OC20 initial structure to ...	1	92,897,924	56	3	View DOI
OC20_IS2RES_val_id OC20_IS2RES_val_id is the in-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initi...	264	5,024,223	56	3	View DOI
OC20_IS2RES_val_ood_ads OC20_IS2RES_ood_ads is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and ...	293	4,883,196	56	3	View DOI
OC20_IS2RES_val_ood_both OC20_IS2RES_ood_ads is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and ...	256	3,665,193	55	3	View DOI
OC20_IS2RES_val_ood_cat OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) ...	275	5,151,015	55	3	View DOI
OC20_S2EF_train_200K OC20_S2EF_train_200K is the 200K training split of the OC20 Structure to Energy and Forces (S2EF) task.	75	200,000	56	3	View DOI
OC20_S2EF_train_20M OC20_S2EF_train_20M is the 20 million structure training subset of the OC20 Structure to Energy and Forces dataset. Feat...	551	20,000,000	56	3	View DOI
OC20_S2EF_train_2M OC20_S2EF_train_2M is the 2 million structure training subset of the OC20 Structure to Energy and Forces dataset. Featur...	278	2,000,000	56	3	View DOI
OC20_S2EF_train_all OC20_S2EF_train_all is the ~63 million structure full training set of the OC20 Structure to Energy and Forces (S2EF) dat...	1	133,934,018	56	3	View DOI
OC20_S2EF_val_id OC20_S2EF_val_id is the ~1-million structure in-domain validation set of the OC20 Structure to Energy and Forces (S2EF) ...	123	999,866	56	3	View DOI
OC20_S2EF_val_ood_ads OC20_S2EF_val_ood_ads is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset feat...	35	999,838	56	3	View DOI
OC20_S2EF_val_ood_both OC20_S2EF_val_ood_both is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset fea...	28	999,944	55	3	View DOI
OC20_S2EF_val_ood_cat OC20_S2EF_val_ood_cat is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset feat...	133	999,809	55	3	View DOI
OMat24_train_aimd_from_PBE_1000_npt The aimd-from-PBE-1000-npt training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of densi...	106	21,269,486	89	3	View DOI
OMat24_train_aimd_from_PBE_1000_nvt The aimd-from-PBE-1000-nvt training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of densi...	106	20,256,650	86	3	View DOI
OMat24_train_aimd_from_PBE_3000_npt The aimd-from-PBE-3000-npt training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of densi...	141	6,076,290	89	3	View DOI
OMat24_train_aimd_from_PBE_3000_nvt The aimd-from-PBE-3000-nvt training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of densi...	190	7,839,846	86	3	View DOI
OMat24_train_rattled_1000 The rattled-1000 training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functio...	105	11,388,475	89	3	View DOI
OMat24_train_rattled_1000_subsampled The rattled-1000-subsampled training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of dens...	30	3,879,731	89	3	View DOI
OMat24_train_rattled_300 The rattled-300 training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density function...	39	6,319,089	88	3	View DOI
OMat24_train_rattled_300_subsampled The rattled-300-subsampled training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of densi...	38	3,463,993	88	3	View DOI
OMat24_train_rattled_500 The rattled-500 training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density function...	37	6,922,153	88	3	View DOI
OMat24_train_rattled_500_subsampled The rattled-500-subsampled training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of densi...	38	3,975,399	89	3	View DOI
OMat24_train_rattled_relax The rattled-relax training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functi...	173	9,433,298	87	3	View DOI
OMat24_validation_aimd-from-PBE-1000-npt The val_aimd-from-PBE-1000-npt validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of...	53	202,758	85	3	View DOI
OMat24_validation_aimd-from-PBE-1000-nvt The val_aimd-from-PBE-1000-nvt validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of...	52	195,575	85	3	View DOI
OMat24_validation_aimd-from-PBE-3000-npt The val_aimd-from-PBE-3000-npt validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of...	29	59,516	85	3	View DOI
OMat24_validation_aimd-from-PBE-3000-nvt The val_aimd-from-PBE-3000-nvt validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of...	26	76,478	84	3	View DOI
OMat24_validation_rattled_1000 The rattled-1000 validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density funct...	38	117,004	86	3	View DOI
OMat24_validation_rattled_1000_subsampled The rattled-1000-subsampled validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of de...	29	38,271	87	3	View DOI
OMat24_validation_rattled_300 The rattled-300 validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functi...	33	62,451	84	3	View DOI
OMat24_validation_rattled_300_subsampled The rattled-300-subsampled validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of den...	25	34,244	85	3	View DOI
OMat24_validation_rattled_500 The rattled-500 validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functi...	35	68,830	85	3	View DOI
OMat24_validation_rattled_500_subsampled The rattled-500-subsampled validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of den...	24	39,464	85	3	View DOI
OMat24_validation_rattled_relax The rattled-relax validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density func...	26	91,043	84	3	View DOI
OMol25_neutral_validation The neutral validation set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular D...	133	27,697	17	2	View DOI
OMol25_train The full-size training set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular D...	611	101,666,280	83	2	View DOI
OMol25_train_4M The Train 4M set from OMol25 (~4 million structure training subset). From the dataset creator: OMol25 represents the lar...	375	3,986,754	83	2	View DOI
OMol25_train_neutral The Train neutral set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT da...	148	34,335,828	17	2	View DOI
OMol25_validation The validation set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT datas...	39	2,762,021	83	2	View DOI
Open_Molecular_Crystals_2025_OMC25_train The training split of OMC25. Open Molecular Crystals 2025 (OMC25) is a molecular crystal dataset produced by Meta. The O...	172	24,870,226	12	3	View
Open_Molecular_Crystals_2025_OMC25_validation The validation split of OMC25. Open Molecular Crystals 2025 (OMC25) is a molecular crystal dataset produced by Meta. The...	30	1,386,816	12	3	View