xnn.common.models.ops.center_of_mass#

xnn.common.models.ops.center_of_mass(pos, atomic_numbers, batch, num_graphs, masses)[source]#

Center of mass of every structure of a batch.

Parameters:

pos (Tensor) – Positions (N, 3).
atomic_numbers (Tensor) – Atomic numbers (N,).
batch (Tensor) – Structure index of every atom (N,).
num_graphs (int) – Number of structures B.
masses (Tensor) – Mass table indexed by atomic number.

Returns:

The centers of mass (B, 3).

Return type:

Tensor