| | --- |
| | 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-* |
| | --- |
| | |
