README.md

metadata

license: apache-2.0
tags:
  - OC20
  - Open Catalyst
  - catalysis
  - S2EF
  - UMA
  - extxyz
  - ASE-lmdb
language:
  - en
  - zh

OC20

Dataset Description

The OC20 dataset is an extxyz subset of the Open Catalyst 2020 (OC20) S2EF (Structure to Energy and Forces) dataset. It contains atomic coordinates, unit-cell information, energies, and forces for adsorption configurations on catalytic material surfaces. Its energy and force fields are consistent with those in the UMA OC20 configuration, making it a standard benchmark dataset for developing and validating machine-learned interatomic potential methods for catalytic materials.

This repository currently contains two splits:

• s2ef_200k_uncompressed: Training subset with 2 shards and 10,000 frames in total, with 8–221 atoms per frame.
• s2ef_val_id_uncompressed: In-distribution validation subset with 4 shards and 20,000 frames in total, with 8–223 atoms per frame.

The original data comes from the Open Catalyst Project / fair-chem OC20. This repository provides the accompanying data package for the OneScience UMA fine-tuning example.

The current data package contains approximately 8 files totaling approximately 1.2 GB.

Supported Tasks

This standardized data repository organizes the complete OC20 S2EF subset package, including training and validation sets, to support:

• Fine-tuning machine-learned interatomic potentials on adsorption configurations at catalytic material surfaces
• Training and validation of energy and force prediction models
• Functional testing and benchmark evaluation of the UMA framework

Dataset Format and Structure

The data files are located in the data/oc20/ directory and organized into shards by split:

File Path	Format	Shape / Content	Description
oc20/s2ef_200k_uncompressed/0.extxyz	extxyz	[N_frames, N_atoms]	Training subset shard 0, 5,000 frames
oc20/s2ef_200k_uncompressed/1.extxyz	extxyz	[N_frames, N_atoms]	Training subset shard 1, 5,000 frames
oc20/s2ef_val_id_uncompressed/0.extxyz	extxyz	[N_frames, N_atoms]	Validation subset shard 0, 5,000 frames
oc20/s2ef_val_id_uncompressed/1.extxyz	extxyz	[N_frames, N_atoms]	Validation subset shard 1, 5,000 frames
oc20/s2ef_val_id_uncompressed/2.extxyz	extxyz	[N_frames, N_atoms]	Validation subset shard 2, 5,000 frames
oc20/s2ef_val_id_uncompressed/3.extxyz	extxyz	[N_frames, N_atoms]	Validation subset shard 3, 5,000 frames
metadata/schema.yaml	YAML	Data structure description	extxyz field schema definition
metadata/sha256_manifest.txt	SHA256	Checksum manifest	File integrity verification

extxyz Data Format

Each configuration consists of an atom-count line, a comment line, and atom lines. The comment line contains Lattice, Properties, energy, free_energy, and pbc. Each atom line contains the element, coordinates, move_mask, tags, and forces.

Field	Type	Shape	Description
species	str	[N_atoms]	Element symbols spanning various metals and nonmetals
pos	float	[N_atoms, 3]	Atomic coordinates in Å
move_mask	bool	[N_atoms]	Whether each atom can move, T or F
tags	int	[N_atoms]	Atomic labels distinguishing adsorbates, surfaces, subsurfaces, and other categories
forces	float	[N_atoms, 3]	Atomic forces in eV/Å
energy	float	[1]	Total configuration energy in eV
free_energy	float	[1]	Configuration free energy in eV
pbc	bool	[3]	Periodic boundary conditions
Lattice	float	[3, 3]	Periodic cell matrix

How to Use the Dataset

Download the Dataset

hf download --dataset OneScience-Sugon/oc20 --local-dir ./data

Official OneScience Information

Platform	OneScience Main Repository	Skills Repository
Gitee	https://gitee.com/onescience-ai/onescience	https://gitee.com/onescience-ai/oneskills
GitHub	https://github.com/onescience-ai/OneScience	https://github.com/onescience-ai/oneskills

Limitations and License

This dataset is an official S2EF subset of Open Catalyst 2020 (OC20). No new samples were generated, and the original data content was not altered.

• Original source: Open Catalyst Project / fair-chem OC20
• License: Apache License 2.0
• Usage restrictions: Refer to the original OC20 data source and the information provided by the OneScience repository and ModelScope page

When using the OC20 dataset, cite the original Open Catalyst paper:

• Chanussot, L.; Das, A.; Goyal, S.; Lavril, T.; Shuaibi, M.; Riviere, M.; Tran, K.; Heras-Domingo, J.; Ho, C.; Hu, W.; Palizhati, A.; Sriram, A.; Wood, B.; Yoon, J.; Parikh, D.; Zitnick, C. L.; Ulissi, Z. Open Catalyst 2020 (OC20) Dataset and Community Challenges. ACS Catal. 2021, 11 (10), 6059–6072. https://doi.org/10.1021/acscatal.0c04525