minimum_image_displacement

torch_sim.transforms.minimum_image_displacement(*, dr, cell=None, pbc=True)

Apply minimum image convention to displacement vectors.

Parameters:

• dr (Tensor) – Displacement vectors [N, 3] or [N, N, 3].

• cell (Optional[Tensor]) – Unit cell matrix [3, 3].

• pbc (bool) – Whether to apply periodic boundary conditions.

Returns:

Minimum image displacement vectors with same shape as input.

Return type:

Tensor