--- dataset_info: - config_name: bandgap features: - name: mbid dtype: string - name: cif_p1 dtype: string - name: cif_symmetrized dtype: string - name: zmatrix dtype: string - name: atom_sequences dtype: string - name: atom_sequences_plusplus dtype: string - name: local_env dtype: string - name: composition dtype: string - name: slices dtype: string - name: crystal_text_llm dtype: string - name: composition_energy dtype: float64 - name: geometry_energy dtype: float64 - name: composition_energy_normalized dtype: float64 - name: geometry_energy_normalized dtype: float64 - name: total_energy_alpha_0 dtype: float64 - name: total_energy_alpha_0.2 dtype: float64 - name: total_energy_alpha_0.4 dtype: float64 - name: total_energy_alpha_0.5 dtype: float64 - name: total_energy_alpha_0.6 dtype: float64 - name: total_energy_alpha_0.8 dtype: float64 - name: total_energy_alpha_1 dtype: float64 splits: - name: train num_bytes: 194483208 num_examples: 48749 - name: test num_bytes: 129850842 num_examples: 21114 download_size: 112143554 dataset_size: 324334050 - config_name: dielectric features: - name: mbid dtype: string - name: cif_p1 dtype: string - name: cif_symmetrized dtype: string - name: zmatrix dtype: string - name: atoms dtype: string - name: atom_sequences_plusplus dtype: string - name: composition dtype: string - name: slices dtype: string - name: crystal_text_llm dtype: string - name: composition_energy dtype: float64 - name: geometry_energy dtype: float64 - name: composition_energy_normalized dtype: float64 - name: geometry_energy_normalized dtype: float64 - name: total_energy_alpha_0 dtype: float64 - name: total_energy_alpha_0.2 dtype: float64 - name: total_energy_alpha_0.4 dtype: float64 - name: total_energy_alpha_0.5 dtype: float64 - name: total_energy_alpha_0.6 dtype: float64 - name: total_energy_alpha_0.8 dtype: float64 - name: total_energy_alpha_1 dtype: float64 splits: - name: train num_bytes: 9132306 num_examples: 2925 - name: test num_bytes: 2252191 num_examples: 709 download_size: 3950527 dataset_size: 11384497 - config_name: formenergy features: - name: mbid dtype: string - name: cif_p1 dtype: string - name: cif_symmetrized dtype: string - name: zmatrix dtype: string - name: atom_sequences dtype: string - name: atom_sequences_plusplus dtype: string - name: local_env dtype: string - name: composition dtype: string - name: slices dtype: string - name: crystal_text_llm dtype: string - name: composition_energy dtype: float64 - name: geometry_energy dtype: float64 - name: composition_energy_normalized dtype: float64 - name: geometry_energy_normalized dtype: float64 - name: total_energy_alpha_0 dtype: float64 - name: total_energy_alpha_0.2 dtype: float64 - name: total_energy_alpha_0.4 dtype: float64 - name: total_energy_alpha_0.5 dtype: float64 - name: total_energy_alpha_0.6 dtype: float64 - name: total_energy_alpha_0.8 dtype: float64 - name: total_energy_alpha_1 dtype: float64 splits: - name: train num_bytes: 243849115 num_examples: 62630 - name: test num_bytes: 157654885 num_examples: 26391 download_size: 133682469 dataset_size: 401504000 - config_name: gvrh features: - name: mbid dtype: string - name: cif_p1 dtype: string - name: cif_symmetrized dtype: string - name: zmatrix dtype: string - name: atom_sequences dtype: string - name: atom_sequences_plusplus dtype: string - name: local_env dtype: string - name: composition dtype: string - name: slices dtype: string - name: crystal_text_llm dtype: string - name: composition_energy dtype: float64 - name: geometry_energy dtype: float64 - name: composition_energy_normalized dtype: float64 - name: geometry_energy_normalized dtype: float64 - name: total_energy_alpha_0 dtype: float64 - name: total_energy_alpha_0.2 dtype: float64 - name: total_energy_alpha_0.4 dtype: float64 - name: total_energy_alpha_0.5 dtype: float64 - name: total_energy_alpha_0.6 dtype: float64 - name: total_energy_alpha_0.8 dtype: float64 - name: total_energy_alpha_1 dtype: float64 splits: - name: train num_bytes: 13832071 num_examples: 4480 - name: test num_bytes: 4699722 num_examples: 1528 download_size: 6082860 dataset_size: 18531793 - config_name: jdft2d features: - name: mbid dtype: string - name: cif_p1 dtype: string - name: cif_symmetrized dtype: string - name: zmatrix dtype: string - name: atom_sequences dtype: string - name: atom_sequences_plusplus dtype: string - name: local_env dtype: string - name: composition dtype: string - name: slices dtype: string - name: crystal_text_llm dtype: string - name: composition_energy dtype: float64 - name: geometry_energy dtype: float64 - name: composition_energy_normalized dtype: float64 - name: geometry_energy_normalized dtype: float64 - name: total_energy_alpha_0 dtype: float64 - name: total_energy_alpha_0.2 dtype: float64 - name: total_energy_alpha_0.4 dtype: float64 - name: total_energy_alpha_0.5 dtype: float64 - name: total_energy_alpha_0.6 dtype: float64 - name: total_energy_alpha_0.8 dtype: float64 - name: total_energy_alpha_1 dtype: float64 splits: - name: train num_bytes: 1191716 num_examples: 507 - name: test num_bytes: 300174 num_examples: 128 download_size: 484733 dataset_size: 1491890 - config_name: perovskites features: - name: mbid dtype: string - name: cif_p1 dtype: string - name: cif_symmetrized dtype: string - name: zmatrix dtype: string - name: atom_sequences dtype: string - name: atom_sequences_plusplus dtype: string - name: local_env dtype: string - name: composition dtype: string - name: slices dtype: string - name: crystal_text_llm dtype: string - name: composition_energy dtype: float64 - name: geometry_energy dtype: float64 - name: composition_energy_normalized dtype: float64 - name: geometry_energy_normalized dtype: float64 - name: total_energy_alpha_0 dtype: float64 - name: total_energy_alpha_0.2 dtype: float64 - name: total_energy_alpha_0.4 dtype: float64 - name: total_energy_alpha_0.5 dtype: float64 - name: total_energy_alpha_0.6 dtype: float64 - name: total_energy_alpha_0.8 dtype: float64 - name: total_energy_alpha_1 dtype: float64 splits: - name: train num_bytes: 22017452 num_examples: 9088 - name: test num_bytes: 9178532 num_examples: 3786 download_size: 6883084 dataset_size: 31195984 - config_name: phonons features: - name: mbid dtype: string - name: cif_p1 dtype: string - name: cif_symmetrized dtype: string - name: zmatrix dtype: string - name: atom_sequences dtype: string - name: atom_sequences_plusplus dtype: string - name: local_env dtype: string - name: composition dtype: string - name: slices dtype: string - name: crystal_text_llm dtype: string - name: composition_energy dtype: float64 - name: geometry_energy dtype: float64 - name: composition_energy_normalized dtype: float64 - name: geometry_energy_normalized dtype: float64 - name: total_energy_alpha_0 dtype: float64 - name: total_energy_alpha_0.2 dtype: float64 - name: total_energy_alpha_0.4 dtype: float64 - name: total_energy_alpha_0.5 dtype: float64 - name: total_energy_alpha_0.6 dtype: float64 - name: total_energy_alpha_0.8 dtype: float64 - name: total_energy_alpha_1 dtype: float64 splits: - name: train num_bytes: 3444379 num_examples: 1012 - name: test num_bytes: 881820 num_examples: 253 download_size: 1259926 dataset_size: 4326199 configs: - config_name: bandgap data_files: - split: train path: bandgap/train-* - split: test path: bandgap/test-* - config_name: dielectric data_files: - split: train path: dielectric/train-* - split: test path: dielectric/test-* - config_name: formenergy data_files: - split: train path: formenergy/train-* - split: test path: formenergy/test-* - config_name: gvrh data_files: - split: train path: gvrh/train-* - split: test path: gvrh/test-* - config_name: jdft2d data_files: - split: train path: jdft2d/train-* - split: test path: jdft2d/test-* - config_name: perovskites data_files: - split: train path: perovskites/train-* - split: test path: perovskites/test-* - config_name: phonons data_files: - split: train path: phonons/train-* - split: test path: phonons/test-* ---