OC20 Family

13 datasets | 271M total configurations

Overview

Total Downloads

2,313

Total Configurations

271M

Unique Elements

Property Types

Methods Used

Software Packages

Elements Included

56 Elements

Ag Al As Au B Bi C Ca Cd Cl Co Cr Cs Cu Fe Ga Ge H Hf Hg In Ir K Mn Mo N Na Nb Ni O Os P Pb Pd Pt Rb Re Rh Ru S Sb Sc Se Si Sn Sr Ta Tc Te Ti Tl V W Y Zn Zr

Calculated Properties

3 Property Types

Energy (13 datasets) Adsorption Energy (13 datasets) Atomic Forces (13 datasets)

Methods

1 Methods

DFT-rPBE

Software

1 Software

VASP

Related Families

2 Related Families

Member Datasets

13 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