OXtal-CSP/OXtal_train_data

OXtal (Organic 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 (ICLR 2026).

Dataset Information

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.

Please contact CCDC to obtain a proper CCDC License.