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  1. README.md +63 -1
  2. compatible_pbesol/train-00000-of-00037.parquet +3 -0
  3. compatible_pbesol/train-00001-of-00037.parquet +3 -0
  4. compatible_pbesol/train-00002-of-00037.parquet +3 -0
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README.md CHANGED
@@ -1,6 +1,6 @@
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  ---
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  dataset_info:
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- config_name: compatible_pbe
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  features:
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  - name: elements
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  sequence: string
@@ -58,9 +58,71 @@ dataset_info:
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  num_examples: 116350016
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  download_size: 75586615189
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  dataset_size: 327877868482
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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  configs:
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  - config_name: compatible_pbe
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  data_files:
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  - split: train
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  path: compatible_pbe/train-*
 
 
 
 
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  ---
 
1
  ---
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  dataset_info:
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+ - config_name: compatible_pbe
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  features:
5
  - name: elements
6
  sequence: string
 
58
  num_examples: 116350016
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  download_size: 75586615189
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  dataset_size: 327877868482
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+ - config_name: compatible_pbesol
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+ features:
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+ - name: elements
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+ sequence: string
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+ - name: nsites
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+ dtype: int32
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+ - name: chemical_formula_anonymous
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+ dtype: string
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+ - name: chemical_formula_reduced
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+ dtype: string
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+ - name: chemical_formula_descriptive
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+ dtype: string
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+ - name: nelements
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+ dtype: int8
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+ - name: dimension_types
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+ - name: nperiodic_dimensions
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+ dtype: int8
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+ - name: lattice_vectors
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+ sequence:
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+ sequence: float64
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+ - name: immutable_id
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+ dtype: string
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+ - name: cartesian_site_positions
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+ sequence:
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+ sequence: float64
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+ - name: species
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+ dtype: string
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+ - name: species_at_sites
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+ sequence: string
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+ - name: last_modified
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+ dtype: string
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+ - name: elements_ratios
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+ sequence: float64
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+ - name: stress_tensor
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+ sequence:
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+ sequence: float64
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+ - name: energy
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+ dtype: float64
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+ - name: forces
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+ sequence:
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+ sequence: float64
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+ - name: functional
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+ dtype: string
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+ - name: cross_compatibility
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+ dtype: bool
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+ - name: id
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+ dtype: string
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+ - name: relaxation_step
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+ dtype: int32
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+ - name: relaxation_number
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+ dtype: int32
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+ splits:
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+ - name: train
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+ num_bytes: 18416093323
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+ num_examples: 5276643
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+ download_size: 3623906332
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+ dataset_size: 18416093323
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  configs:
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  - config_name: compatible_pbe
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  data_files:
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  - split: train
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  path: compatible_pbe/train-*
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+ - config_name: compatible_pbesol
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+ data_files:
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+ - split: train
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+ path: compatible_pbesol/train-*
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  ---
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