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 includes

• full details on the construction of the dataset
• the evaluation results on the dataset

We also provide SNet-T25, an MLIP trained on Titan25.

The GAIA code is available at GAIA repo.

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}
}