| --- |
| license: cc-by-4.0 |
| tags: |
| - MLIP |
| - MLFF |
| size_categories: |
| - 1M<n<10M |
| --- |
| |
| # Titan25 |
| Titan25 is an MLIP dataset constructed with GAIA. |
| It comprises 1.8M data points across 11 elements (C, H, N, O, Ag, Au, Cu, Pd, Pt, Rh, Ru), |
| which supports the development of MLIPs that robustly capture general chemical reactions, including interfacial processes. |
| To accelerate MLIP training, we recommend converting `.extxyz` files to `.lmdb` or similar formats. |
|
|
| [GAIA paper](https://arxiv.org/abs/2509.25798) includes |
| - full details on the construction of the dataset |
| - the evaluation results on the dataset |
| |
| We also provide [SNet-T25](https://huggingface.co/aixsim/SNet-T25), an MLIP trained on Titan25. |
|
|
| The GAIA code is available at [GAIA repo](https://github.com/samsungDS-PoCs/GAIA). |
|
|
| # Citation |
| If using this dataset, 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} |
| } |
| ``` |
