LMucko/omol25-4m-nbasis-le-512

---
dataset_info:
features:
- name: property_id
dtype: string
- name: property_hash
dtype: string
- name: last_modified
dtype: timestamp[us]
- name: dataset_id
dtype: string
- name: multiplicity
dtype: int32
- name: software
dtype: string
- name: method
dtype: string
- name: energy
dtype: float64
- name: atomic_forces
list:
list: float64
- name: cauchy_stress
list:
list: float64
- name: cauchy_stress_volume_normalized
dtype: bool
- name: electronic_band_gap
dtype: float64
- name: electronic_band_gap_type
dtype: string
- name: formation_energy
dtype: float64
- name: adsorption_energy
dtype: float64
- name: atomization_energy
dtype: float64
- name: max_force_norm
dtype: float64
- name: mean_force_norm
dtype: float64
- name: energy_above_hull
dtype: float64
- name: configuration_id
dtype: string
- name: configuration_hash
dtype: string
- name: structure_hash
dtype: string
- name: cell
list:
list: float64
- name: positions
list:
list: float64
- name: pbc
list: bool
- name: chemical_formula_hill
dtype: string
- name: chemical_formula_reduced
dtype: string
- name: chemical_formula_anonymous
dtype: string
- name: elements
list: string
- name: elements_ratios
list: float64
- name: atomic_numbers
list: int64
- name: nsites
dtype: int32
- name: nelements
dtype: int32
- name: nperiodic_dimensions
dtype: int32
- name: dimension_types
list: int64
- name: names
list: string
- name: labels
list: string
- name: property_metadata_path
dtype: string
- name: configuration_metadata_path
dtype: string
- name: hash
dtype: string
- name: configuration_metadata
dtype: string
- name: property_metadata
struct:
- name: basis_set
dtype: string
- name: charge
dtype: int64
- name: composition
dtype: string
- name: data_id
dtype: string
- name: hash
dtype: string
- name: homo_energy
list: float64
- name: homo_lumo_gap
list: float64
- name: id
dtype: string
- name: input
dtype: string
- name: integrated_densities
list: float64
- name: lowdin_charges
list: float64
- name: lowdin_spins
list: float64
- name: mulliken_charges
list: float64
- name: mulliken_spins
list: float64
- name: n_basis
dtype: int64
- name: n_scf_steps
dtype: int64
- name: nbo_charges
list: float64
- name: nbo_spins
list: float64
- name: nl_energy
dtype: float64
- name: num_atoms
dtype: int64
- name: num_ecp_electrons
dtype: int64
- name: num_electrons
dtype: int64
- name: property_keys
struct:
- name: atomic-forces
dtype: string
- name: energy
dtype: string
- name: reference_source
dtype: string
- name: s_squared
dtype: float64
- name: s_squared_dev
dtype: float64
- name: source
dtype: string
- name: spin
dtype: int64
- name: unrestricted
dtype: bool
- name: warnings
list: string
splits:
- name: test
num_bytes: 5121279444
num_examples: 1535232
download_size: 4439686422
dataset_size: 5121279444
configs:
- config_name: default
data_files:
- split: test
path: data/test-*
---