| --- |
| license: apache-2.0 |
| tags: |
| - OC20 |
| - Open Catalyst |
| - catalysis |
| - S2EF |
| - UMA |
| - extxyz |
| - ASE-lmdb |
| language: |
| - en |
| - zh |
| --- |
| |
| <p align="center"> |
| <strong> |
| <span style="font-size: 30px;">OC20</span> |
| </strong> |
| </p> |
| |
| ## 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](https://fair-chem.github.io/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 |
|
|
| ```bash |
| 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](https://fair-chem.github.io/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 |
|
|
