--- 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 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: 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 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: 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: 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-* ---