--- dataset_info: - config_name: unique_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: 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: entalpic_fingerprint dtype: string splits: - name: train num_bytes: 7680710235 num_examples: 5005017 download_size: 2956223586 dataset_size: 7680710235 - config_name: unique_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: 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: entalpic_fingerprint dtype: string splits: - name: train num_bytes: 29416200 num_examples: 15753 download_size: 14230817 dataset_size: 29416200 - config_name: unique_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: entalpic_fingerprint dtype: string splits: - name: train num_bytes: 590224379 num_examples: 417666 download_size: 207096610 dataset_size: 590224379 configs: - config_name: unique_pbe data_files: - split: train path: unique_pbe/train-* - config_name: unique_pbesol data_files: - split: train path: unique_pbesol/train-* - config_name: unique_scan data_files: - split: train path: unique_scan/train-* ---