get_cart_deformed_cell

torch_sim.elastic.get_cart_deformed_cell(state, axis=0, size=1.0)

Deform a unit cell and scale atomic positions accordingly.

Parameters:

• state (SimState) – SimState containing positions, mass, and cell

• axis (int) – Direction of deformation: - 0,1,2 for x,y,z cartesian deformations - 3,4,5 for yz,xz,xy shear deformations

• size (float) – Deformation magnitude

Returns:

New state with deformed cell and scaled positions

Return type:

SimState

Raises:

• ValueError – If axis is not in range [0-5]

• ValueError – If cell is not a 3x3 tensor

• ValueError – If positions is not a (n_atoms, 3) tensor