| --- |
| dataset_info: |
| - config_name: compatible_pbe |
| features: |
| - name: elements |
| sequence: string |
| - name: nsites |
| dtype: int32 |
| - name: chemical_formula_anonymous |
| dtype: string |
| - name: chemical_formula_reduced |
| dtype: string |
| - name: chemical_formula_descriptive |
| dtype: string |
| - name: nelements |
| dtype: int8 |
| - name: dimension_types |
| sequence: int8 |
| - name: nperiodic_dimensions |
| dtype: int8 |
| - name: lattice_vectors |
| sequence: |
| sequence: float64 |
| - name: immutable_id |
| dtype: string |
| - name: cartesian_site_positions |
| sequence: |
| sequence: float64 |
| - name: species |
| dtype: string |
| - name: species_at_sites |
| sequence: string |
| - name: last_modified |
| dtype: string |
| - name: elements_ratios |
| sequence: float64 |
| - name: stress_tensor |
| sequence: |
| sequence: float64 |
| - name: energy |
| dtype: float64 |
| - name: energy_corrected |
| dtype: float64 |
| - name: magnetic_moments |
| sequence: float64 |
| - name: forces |
| sequence: |
| sequence: float64 |
| - name: total_magnetization |
| dtype: float64 |
| - name: charges |
| sequence: float64 |
| - name: dos_ef |
| dtype: float64 |
| - name: functional |
| dtype: string |
| - name: cross_compatibility |
| dtype: bool |
| - name: bawl_fingerprint |
| dtype: string |
| - name: space_group_it_number |
| dtype: int32 |
| splits: |
| - name: train |
| num_bytes: 8719341729 |
| num_examples: 5370198 |
| download_size: 3135690268 |
| dataset_size: 8719341729 |
| - config_name: compatible_pbesol |
| features: |
| - name: elements |
| sequence: string |
| - name: nsites |
| dtype: int32 |
| - name: chemical_formula_anonymous |
| dtype: string |
| - name: chemical_formula_reduced |
| dtype: string |
| - name: chemical_formula_descriptive |
| dtype: string |
| - name: nelements |
| dtype: int8 |
| - name: dimension_types |
| sequence: int8 |
| - name: nperiodic_dimensions |
| dtype: int8 |
| - name: lattice_vectors |
| sequence: |
| sequence: float64 |
| - name: immutable_id |
| dtype: string |
| - name: cartesian_site_positions |
| sequence: |
| sequence: float64 |
| - name: species |
| dtype: string |
| - name: species_at_sites |
| sequence: string |
| - name: last_modified |
| dtype: string |
| - name: elements_ratios |
| sequence: float64 |
| - name: stress_tensor |
| sequence: |
| sequence: float64 |
| - name: energy |
| dtype: float64 |
| - name: energy_corrected |
| dtype: float64 |
| - name: magnetic_moments |
| sequence: float64 |
| - name: forces |
| sequence: |
| sequence: float64 |
| - name: total_magnetization |
| dtype: float64 |
| - name: charges |
| sequence: float64 |
| - name: dos_ef |
| dtype: float64 |
| - name: functional |
| dtype: string |
| - name: cross_compatibility |
| dtype: bool |
| - name: bawl_fingerprint |
| dtype: string |
| - name: space_group_it_number |
| dtype: int32 |
| splits: |
| - name: train |
| num_bytes: 383074009 |
| num_examples: 281160 |
| download_size: 112408712 |
| dataset_size: 383074009 |
| - config_name: compatible_r2scan |
| features: |
| - name: elements |
| sequence: string |
| - name: nsites |
| dtype: int32 |
| - name: chemical_formula_anonymous |
| dtype: string |
| - name: chemical_formula_reduced |
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| - name: chemical_formula_descriptive |
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| - name: nperiodic_dimensions |
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| - name: lattice_vectors |
| sequence: |
| sequence: float64 |
| - name: immutable_id |
| dtype: string |
| - name: cartesian_site_positions |
| sequence: |
| sequence: float64 |
| - name: species |
| dtype: string |
| - name: species_at_sites |
| sequence: string |
| - name: last_modified |
| dtype: string |
| - name: elements_ratios |
| sequence: float64 |
| - name: stress_tensor |
| sequence: |
| sequence: float64 |
| - name: energy |
| dtype: float64 |
| - name: magnetic_moments |
| sequence: float64 |
| - name: forces |
| sequence: |
| sequence: float64 |
| - name: total_magnetization |
| dtype: float64 |
| - name: dos_ef |
| dtype: float64 |
| - name: functional |
| dtype: string |
| - name: cross_compatibility |
| dtype: bool |
| - name: bawl_fingerprint |
| dtype: string |
| - name: space_group_it_number |
| dtype: int32 |
| splits: |
| - name: train |
| num_bytes: 97371930 |
| num_examples: 47950 |
| download_size: 47254191 |
| dataset_size: 97371930 |
| - config_name: compatible_scan |
| features: |
| - name: elements |
| sequence: string |
| - name: nsites |
| dtype: int32 |
| - name: chemical_formula_anonymous |
| dtype: string |
| - name: chemical_formula_reduced |
| dtype: string |
| - name: chemical_formula_descriptive |
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| - name: nelements |
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| - name: lattice_vectors |
| sequence: |
| sequence: float64 |
| - name: immutable_id |
| dtype: string |
| - name: cartesian_site_positions |
| sequence: |
| sequence: float64 |
| - name: species |
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| - name: species_at_sites |
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| - name: last_modified |
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| - name: elements_ratios |
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| - name: stress_tensor |
| sequence: |
| sequence: float64 |
| - name: energy |
| dtype: float64 |
| - name: magnetic_moments |
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| - name: forces |
| sequence: |
| sequence: float64 |
| - name: total_magnetization |
| dtype: float64 |
| - name: dos_ef |
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| - name: functional |
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| - name: cross_compatibility |
| dtype: bool |
| - name: bawl_fingerprint |
| dtype: string |
| - name: space_group_it_number |
| dtype: int32 |
| splits: |
| - name: train |
| num_bytes: 293353105 |
| num_examples: 189350 |
| download_size: 112523608 |
| dataset_size: 293353105 |
| - config_name: non_compatible |
| features: |
| - name: elements |
| sequence: string |
| - name: nsites |
| dtype: int32 |
| - name: chemical_formula_anonymous |
| dtype: string |
| - name: chemical_formula_reduced |
| dtype: string |
| - name: chemical_formula_descriptive |
| dtype: string |
| - name: nelements |
| dtype: int8 |
| - name: dimension_types |
| sequence: int8 |
| - name: nperiodic_dimensions |
| dtype: int8 |
| - name: lattice_vectors |
| sequence: |
| sequence: float64 |
| - name: immutable_id |
| dtype: string |
| - name: cartesian_site_positions |
| sequence: |
| sequence: float64 |
| - name: species |
| dtype: string |
| - name: species_at_sites |
| sequence: string |
| - name: last_modified |
| dtype: string |
| - name: elements_ratios |
| sequence: float64 |
| - name: stress_tensor |
| sequence: |
| sequence: float64 |
| - name: energy |
| dtype: float64 |
| - name: energy_corrected |
| dtype: float64 |
| - name: magnetic_moments |
| sequence: float64 |
| - name: forces |
| sequence: |
| sequence: float64 |
| - name: total_magnetization |
| dtype: float64 |
| - name: charges |
| sequence: float64 |
| - name: dos_ef |
| dtype: float64 |
| - name: functional |
| dtype: string |
| - name: cross_compatibility |
| dtype: bool |
| - name: bawl_fingerprint |
| dtype: string |
| - name: space_group_it_number |
| dtype: int32 |
| splits: |
| - name: train |
| num_bytes: 1350988476 |
| num_examples: 1066602 |
| download_size: 322606574 |
| dataset_size: 1350988476 |
| configs: |
| - config_name: compatible_pbe |
| data_files: |
| - split: train |
| path: compatible_pbe/train-* |
| - config_name: compatible_pbesol |
| data_files: |
| - split: train |
| path: compatible_pbesol/train-* |
| - config_name: compatible_r2scan |
| data_files: |
| - split: train |
| path: compatible_r2scan/train-* |
| - config_name: compatible_scan |
| data_files: |
| - split: train |
| path: compatible_scan/train-* |
| - config_name: non_compatible |
| data_files: |
| - split: train |
| path: non_compatible/train-* |
| --- |
| |
