Godseye1311/cgcnn-mp-graphs

CGCNN neighbour cache (Materials Project) Precomputed neighbour lists for 101,161 Materials Project structures, in the exact form the published CGCNN consumes. Built with the authors' own procedure from txie-93/cgcnn: pymatgen get_all_neighbors(r=8.0), neighbours sorted by distance and capped at 12, with their zero-padding convention for atoms having fewer neighbours (index 0, distance r+1). Structures come from Godseye1311/mp-multimodal-structure-chgden (structures.h5: lattice… See the full description on the dataset page: https://huggingface.co/datasets/Godseye1311/cgcnn-mp-graphs.

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