Processed Data for Results in Crystal Hypergraph Neural Networks

materials_hypergraph_data contains the subdirectories: proc_dataset_matbench_mp_is_metal - processed data for Materials Project metalicity target set proc_dataset_matbench_mp_gap - processed data for Materials Project band gap target set proc_dataset_matbench_mp_e_form - processed data for Materials Project formation energy target set proc_dataset_matbench_log_kvrh - processed data for MatBench bulk moduli target set proc_dataset_matbench_log_gvrh - processed data for MatBench shear moduli target set proc_dataset_matbench_dielectric - processed data for MatBench dielectric constants target set proc_dataset_matbench_perovskites - processed data for MatBench perovskite formation energy target set proc_dataset_matbench_phonons - processed data for MatBench highest frequency phonon peak target set proc_dataset_matbench_jdft2d - processed data for MatBench exfoliation energy target set Each processed dataset contains a data file for every material with hyperedge indices (for motifs and triplets), edge indices (for bonds), edge features (Gaussian expansion of interatomic distance as edge_attr), and hyperedge features (Gaussian expansion of angle for triplets and local structure order parameters and continuous symmetry measures for motifs) saved as pytorch tensors.