diff --git a/README.md b/README.md index 27ad91a17963891dc68c18d4644652b85954d531..430d7a25e3d4e82e66280fbeac45ffc9bd1546b9 100644 --- a/README.md +++ b/README.md @@ -97,6 +97,8 @@ dataset_info: sequence: float64 - name: energy dtype: float64 + - name: energy_corrected + dtype: float64 - name: forces sequence: sequence: float64 @@ -104,6 +106,8 @@ dataset_info: dtype: string - name: cross_compatibility dtype: bool + - name: space_group_it_number + dtype: int32 - name: id dtype: string - name: relaxation_step @@ -112,10 +116,10 @@ dataset_info: dtype: int32 splits: - name: train - num_bytes: 18416093323 - num_examples: 5276643 - download_size: 3623906332 - dataset_size: 18416093323 + num_bytes: 14654794339 + num_examples: 7259866 + download_size: 6225625403 + dataset_size: 14654794339 - config_name: compatible_scan features: - name: elements diff --git a/compatible_pbesol/train-00000-of-00030.parquet b/compatible_pbesol/train-00000-of-00030.parquet new file mode 100644 index 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