| --- |
| 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} |
| } |
| ``` |
