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: entalpic_fingerprint
dtype: string
splits:
- name: train
num_bytes: 8043765194
num_examples: 5335299
download_size: 3036919717
dataset_size: 8043765194
- 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: entalpic_fingerprint
dtype: string
splits:
- name: train
num_bytes: 646300349
num_examples: 447824
download_size: 230878194
dataset_size: 646300349
- 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: entalpic_fingerprint
dtype: string
splits:
- name: train
num_bytes: 597846818
num_examples: 422840
download_size: 207887396
dataset_size: 597846818
- config_name: non_compatible
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: entalpic_fingerprint
dtype: string
splits:
- name: train
num_bytes: 818845899
num_examples: 519627
download_size: 268949608
dataset_size: 818845899
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-*
- config_name: non_compatible
data_files:
- split: train
path: non_compatible/train-*