README.md

---
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-*
---