File size: 1,099 Bytes
db6c5de 61f9c35 db6c5de 5a9ba72 2dd42c0 ed29b60 3871a01 29a1fde ecb77ad a04aa40 2dd42c0 e56e5e1 a0b5e41 3eb6564 2dd42c0 ed29b60 5a9ba72 9260a36 5a9ba72 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 | ---
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}
}
``` |