| --- |
| license: cc-by-nc-4.0 |
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| |
| <p align="center"> |
| <img src="assets/oxtal-logo.png" alt="OXtal: Generative Molecular Crystal Structure Prediction" width="900"/><br> |
| <a href="https://arxiv.org/abs/2512.06987"><img src="https://img.shields.io/badge/arXiv-94133F?style=for-the-badge&logo=arxiv" alt="arXiv"/></a> |
| <a href="https://oxtal.github.io/"><img src="https://img.shields.io/badge/📝%20Blog-007A87?style=for-the-badge&logoColor=white" alt="Blog"/></a> |
| <a href="https://github.com/OXtal/OXtal"><img src="https://img.shields.io/badge/GitHub-747474.svg?style=for-the-badge&logo=GitHub&logoColor=white" alt="HF"/></a> |
| </p> |
| |
| **OX**tal (**O**rganic **X** "Crys-" tal) is an all-atom diffusion model for molecular crystal structure prediction (CSP). |
| Unlike traditional quantum-chemical approaches, which rely on expensive energy oracles, OXtal generates fast and accurate zero-shot |
| predictions at a fraction of the cost. Specifically, OXtal recovers experimental crystal structures for both rigid and flexible molecules, |
| as well as co-crystals, with conformer RMSD1 < 0.5 Å and attains over 80% packing similarity rate, demonstrating its ability to model |
| both thermodynamic and kinetic regularities of molecular crystallization. |
|
|
| The model was introduced in the paper, [OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction](https://arxiv.org/abs/2512.06987) (ICLR 2026). |
|
|
| ## 🚀 Sample Usage |
|
|
| To run inference, please follow the installation instructions in the [official GitHub repository](https://github.com/OXtal/OXtal). |
| You can then run generation using the provided runner: |
|
|
| ``` |
| # Run OXtal inference: |
| bash run_inference.sh |
| ``` |
|
|
| ## 📖 Citation |
| If you make use of this code or its accompanying [paper](https://arxiv.org/abs/2512.06987), please cite this work as follows: |
| ``` |
| @inproceedings{jin2025oxtal, |
| title={OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction}, |
| author={Jin, Emily and Nica, Andrei Cristian and Galkin, Mikhail and Rector-Brooks, Jarrid and Lee, Kin Long Kelvin and Miret, Santiago and Arnold, Frances H and Bronstein, Michael and Bose, Avishek Joey and Tong, Alexander and Liu, Cheng-Hao}, |
| booktitle={ICLR}, |
| year={2026} |
| } |
| ``` |
|
|
| ## 📄 License |
|
|
| The **source code** for OXtal is released under an MIT License. However, since OXtal was trained on data |
| from [CCDC's Cambridge Structural Database](https://www.ccdc.cam.ac.uk/), the **model weights** are released |
| under a [Creative Commons Attribution-NonCommercial 4.0 International][cc-by-nc] (CC BY-NC 4.0) License. For commercial |
| use of the model weights, please ensure that you have a proper [CCDC License](https://www.ccdc.cam.ac.uk/support-and-resources/licensing-information/). |
|
|
