MolCrystalFlow Data and Model Checkpoints

Github: https://github.com/Liu-Group-UF/MolCrystalFlow

arXiv preprint: https://arxiv.org/abs/2602.16020

•  "thurlemann23.zip" contains the raw and preprocessed data for the Thürlemann molecular crystal data. Details of the preprocessing pipeline are available at this link in our Github repository. 
•  "omc25-mcf.zip" includes the raw and preprocessed data for the OMC25-MCF subset derived from the OMC25 dataset. The data preparation procedure is documented in this script available at our Github repository.
• "model-checkpoints.zip" provides the trained model checkpoints and configuration files used for both datasets.