--- dataset_info: - config_name: 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: forces sequence: sequence: float64 - name: functional dtype: string - name: cross_compatibility dtype: bool - name: space_group_it_number dtype: int32 - name: id dtype: string - name: relaxation_step dtype: int32 - name: relaxation_number dtype: int32 splits: - name: train num_bytes: 11466065501.772831 num_examples: 6988188 - name: test num_bytes: 1125660705.7062225 num_examples: 686053 download_size: 5676892496 dataset_size: 12591726207.479053 - config_name: 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: forces sequence: sequence: float64 - name: functional dtype: string - name: cross_compatibility dtype: bool - name: space_group_it_number dtype: int32 - name: id dtype: string - name: relaxation_step dtype: int32 - name: relaxation_number dtype: int32 splits: - name: train num_bytes: 12381814125.230179 num_examples: 6128578 - name: test num_bytes: 1244984302.9361734 num_examples: 616225 download_size: 5791162538 dataset_size: 13626798428.166351 - config_name: 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: energy_corrected dtype: float64 - name: forces sequence: sequence: float64 - name: functional dtype: string - name: cross_compatibility dtype: bool - name: space_group_it_number dtype: int32 - name: id dtype: string - name: relaxation_step dtype: int32 - name: relaxation_number dtype: int32 splits: - name: train num_bytes: 912193463.8981528 num_examples: 396800 - name: test num_bytes: 228648372.26001555 num_examples: 99461 download_size: 561818984 dataset_size: 1140841836.1581683 - config_name: 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: energy_corrected dtype: float64 - name: forces sequence: sequence: float64 - name: functional dtype: string - name: cross_compatibility dtype: bool - name: space_group_it_number dtype: int32 - name: id dtype: string - name: relaxation_step dtype: int32 - name: relaxation_number dtype: int32 splits: - name: train num_bytes: 257641456.82228515 num_examples: 119165 - name: test num_bytes: 102412289.906919 num_examples: 47368 download_size: 191945417 dataset_size: 360053746.7292042 configs: - config_name: pbe data_files: - split: train path: pbe/train-* - split: test path: pbe/test-* - config_name: pbesol data_files: - split: train path: pbesol/train-* - split: test path: pbesol/test-* - config_name: r2scan data_files: - split: train path: r2scan/train-* - split: test path: r2scan/test-* - config_name: scan data_files: - split: train path: scan/train-* - split: test path: scan/test-* ---