HOFDiff

HOFDiff: Synthetic HOF Structures and Pretrained WeightsThis repository provides synthetic HOF structures generated by the HOFDiff model, along with the corresponding preprocessed datasets and pretrained model weights. These resources are designed to support pretraining and data augmentation for hydrogen-bonded organic framework (HOF) property prediction tasks.Project repository: https://github.com/wangtaoyang/HOFDiffContents- hofdiff-20k.zip Contains 20,000 HOF structures generated by HOFDiff. These were filtered using MOFChecker with a relaxed criterion.- hofdiff-1300.zip A refined subset of 1,300 high-quality HOF structures selected from the above using stricter MOFChecker filters.- tobacco_cifs.zip Synthetic HOF structures generated by ToBaCCo. - hof_save_path.zip Preprocessed HOFDiff dataset directory used for training. Contains serialized outputs such as structure graphs, embeddings, and intermediate features. - lmdb_data.zip LMDB-format data used to accelerate HOFDiff training and evaluation.Refer to the official repo for usage: HOFDiff GitHub- hofdiff_bb_encoder.ckpt Pretrained checkpoint of the HOFDiff building block encoder module.- hofdiff_diffusion_model.ckpt Pretrained checkpoint of the HOFDiff diffusion model, used for structure generation from latent space.