OC22 Family

6 datasets | 18.0M total configurations

Overview

Total Downloads

657

Total Configurations

18.0M

Unique Elements

57

Property Types

2

Methods Used

1

Software Packages

1

Elements Included

57 Elements
Ag Al As Au Ba Be Bi C Ca Cd Ce Co Cr Cs Cu Fe Ga Ge H Hf Hg In Ir K Li Lu Mg Mn Mo N Na Nb Ni O Os Pb Pd Pt Rb Re Rh Ru Sb Sc Se Si Sn Sr Ta Te Ti Tl V W Y Zn Zr

Calculated Properties

2 Property Types
Energy (6 datasets) Atomic Forces (6 datasets)

Methods

1 Methods
DFT-PBE+U

Software

1 Software
VASP

Related Families

1 Related Families
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Member Datasets

6 Datasets
Dataset Name Downloads Configurations Elements Properties Links
OC22-IS2RE-Train
Training configurations for the initial structure to relaxed total energy (IS2RE) task of OC22. Open Catalyst 2022 (OC22...
 152 7,861,269 57 2 View DOI
OC22-IS2RE-Validation-in-domain
In-domain validation configurations for the initial structure to relaxed total energy (IS2RE) task of OC22. Open Catalys...
 44 441,623 57 2 View DOI
OC22-IS2RE-Validation-out-of-domain
Out-of-domain validation configurations for the initial structure to relaxed total energy (IS2RE) task of OC22. Open Cat...
 151 520,744 52 2 View DOI
OC22-S2EF-Train
Training configurations for the structure to total energy and forces task (S2EF) of OC22. Open Catalyst 2022 (OC22) is a...
 103 8,356,688 57 2 View DOI
OC22-S2EF-Validation-in-domain
In-domain validation configurations for the structure to total energy and forces (S2EF) task of OC22. Open Catalyst 2022...
 137 405,444 57 2 View DOI
OC22-S2EF-Validation-out-of-domain
Out-of-domain validation configurations for the structure to total energy and forces (S2EF) task of OC22. Open Catalyst ...
 70 457,249 52 2 View DOI