diff --git a/m3gnet/graph/_compute.py b/m3gnet/graph/_compute.py index a2da3a2..6c1f37f 100644 --- a/m3gnet/graph/_compute.py +++ b/m3gnet/graph/_compute.py @@ -46,8 +46,7 @@ def _compute_3body(bond_atom_indices: np.array, n_atoms: np.array): index = 0 for i, bpa in enumerate(n_bond_per_atom): - for j in range(bpa): - n_triple_ij[start : start + bpa] = bpa - 1 + n_triple_ij[start : start + bpa] = bpa - 1 for j, k in itertools.permutations(range(bpa), 2): triple_bond_indices[index] = [start + j, start + k] index += 1