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license: cc-by-4.0
tags:
- MLIP
- MLFF
size_categories:
- 100K<n<1M
---
# GAIA-Bench
GAIA-Bench was constructed to assess the ability of MLIP models to predict physical properties.
It covers 11 elements (C, H, N, O, Ag, Au, Cu, Pd, Pt, Rh, Ru),
which comprises four benchmark tasks:
- intermolecular interactions (mol2mol)
- bulk energy-volume relations (bulk)
- surface facet stability (slab)
- molecule-surface adsorption energetics (mol2surf)
For each task, two `.extxyz` files are provided for energy and force evaluation, respectively.
The evaluation code of GAIA-Bench is available at [GAIA repo](https://github.com/samsungDS-PoCs/GAIA).
[GAIA paper](https://arxiv.org/abs/2509.25798) includes
- full details on the construction of the benchmark
- the evaluation results on the benchmark
# Citation
If using this benchmark, please cite our work as follows:
```
@article{gaia2025,
title={Scalable Reactive Atomistic Dynamics with GAIA},
author={Song, Suhwan and Kim, Heejae and Jang, Jaehee and Cho, Hyuntae and Kim, Gunhee and Kim, Geonu},
journal={arXiv preprint arXiv:2509.25798},
year={2025}
}
``` |