kgcnn.crystal.periodic_table package

Submodules

kgcnn.crystal.periodic_table.periodic_table module

class kgcnn.crystal.periodic_table.periodic_table.PeriodicTable(csv_path=PosixPath('/home/docs/checkouts/readthedocs.org/user_builds/kgcnn/checkouts/latest/kgcnn/crystal/periodic_table/periodic_table.csv'), normalize_atomic_mass=True, normalize_atomic_radius=True, normalize_electronegativity=True, normalize_ionization_energy=True, imputation_atomic_radius=209.46, imputation_electronegativity=1.18, imputation_ionization_energy=8.0)

Bases: object

Utility class to provide further element type information for crystal graph node embeddings.

get_atomic_mass(z: Optional[int] = None)

get_atomic_radius(z: Optional[int] = None)

get_electronegativity(z: Optional[int] = None)

get_ionization_energy(z: Optional[int] = None)

get_oxidation_states(z: Optional[int] = None)

get_symbol(z: Optional[int] = None)

static parse_oxidation_state_string(s: str, encode: bool = True)

Module contents