get_bravais_type¶

torch_sim.elastic.get_bravais_type(state, length_tol=1e-3, angle_tol=0.1)[source]¶

Check and return the crystal system of a structure.

This function determines the crystal system by analyzing the lattice parameters and angles without using spglib.

Parameters:

state (SimState) – SimState object representing the crystal structure
length_tol (float) – Tolerance for floating-point comparisons of lattice lengths
angle_tol (float) – Tolerance for floating-point comparisons of lattice angles in degrees

Returns:

StrEnum value

Return type:

BravaisType