AnonymouScientist/MaterialsSaddles

MaterialsSaddles A high-throughput library of converged transition states for solid-state and surface chemistry. Hub URL: https://huggingface.co/datasets/AnonymouScientist/MaterialsSaddles 34,135,597 fully converged transition states computed by massively-parallel saddle searches on top of public materials and catalysis datasets, using the SaddleMill package and Meta's uma-s-1p2 machine-learning interatomic potential. Each entry in a file is a single structure. Three… See the full description on the dataset page: https://huggingface.co/datasets/AnonymouScientist/MaterialsSaddles.