# OC25

:::{card} Dataset Overview

| Property | Value |
|----------|-------|
| **Size** | ~8 million DFT calculations |
| **Systems** | 1.5 million explicit solvent environments |
| **Avg. System Size** | 144 atoms |
| **Elements** | 88 elements |
| **DFT Level** | VASP with RPBE+D3 functional |
| **License** | [CC-BY-4.0](https://creativecommons.org/licenses/by/4.0/legalcode) |
:::

The Open Catalyst 2025 (OC25) dataset consists of nearly 8 million DFT calculations across 1.5 million unique explicit solvent environments with system sizes of 144 atoms on average. This dataset represents the largest and most diverse solid-liquid interface dataset that is currently available and provides configurational and elemental diversity: spanning 88 elements, commonly used solvents/ions, varying solvent layers, and off-equilibrium sampling.

The dataset enables training of state-of-the-art machine-learned interatomic
potentials for applications in electrocatalysis. All structures are labeled
with total energies (eV) and forces (eV/Angstrom) computed using VASP with the
RPBE+D3 functional.

:::{tip}
All information about the dataset is available at the
[OC25 Huggingface site](https://huggingface.co/facebook/OC25).
For questions or issues, please open a GitHub issue in this repository.
:::

## Dataset format

The dataset is provided in ASE DB compatible lmdb files (`*.aselmdb`).

### Citing OC25

The OC25 dataset is licensed under a [Creative Commons Attribution 4.0 License](https://creativecommons.org/licenses/by/4.0/legalcode).

Please consider citing the following paper in any publications that uses this dataset:

```bib
@misc{oc25,
    title={The Open Catalyst 2025 (OC25) Dataset and Models for Solid-Liquid Interfaces},
    author={Sushree Jagriti Sahoo and Mikael Maraschin and Daniel S. Levine and Zachary Ulissi and C. Lawrence Zitnick and Joel B Varley and Joseph A. Gauthier and Nitish Govindarajan and Muhammed Shuaibi},
    year={2025},
    eprint={},
    archivePrefix={arXiv},
    primaryClass={},
    url={},
}
```