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| 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> |
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| **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. |
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| 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). |
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| ## Dataset Information |
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| This dataset contains the list of CCDC ids used to train OXtal. We defer to the official CCDC CSD database for actual crystal structure retreival. |
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| Please contact CCDC to obtain a proper [CCDC License](https://www.ccdc.cam.ac.uk/support-and-resources/licensing-information/). |
