metadata
dataset_info:
- config_name: compatible_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: bawl_fingerprint
dtype: string
- name: space_group_it_number
dtype: int32
splits:
- name: train
num_bytes: 9025855882
num_examples: 5721264
download_size: 3188685549
dataset_size: 9025855882
- config_name: compatible_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: bawl_fingerprint
dtype: string
- name: space_group_it_number
dtype: int32
splits:
- name: train
num_bytes: 658827798
num_examples: 448877
download_size: 224122327
dataset_size: 658827798
- config_name: compatible_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: bawl_fingerprint
dtype: string
- name: space_group_it_number
dtype: int32
splits:
- name: train
num_bytes: 293353105
num_examples: 189350
download_size: 112523608
dataset_size: 293353105
configs:
- config_name: compatible_pbe
data_files:
- split: train
path: compatible_pbe/train-*
- config_name: compatible_pbesol
data_files:
- split: train
path: compatible_pbesol/train-*
- config_name: compatible_scan
data_files:
- split: train
path: compatible_scan/train-*