diff --git a/torch_sim/models/orb.py b/torch_sim/models/orb.py index 7fda6c1f..b998c7a5 100644 --- a/torch_sim/models/orb.py +++ b/torch_sim/models/orb.py @@ -82,7 +82,7 @@ def cell_to_cellpar( x = torch.dot(cell[j], cell[k]) / ll angle = 180.0 / torch.pi * torch.arccos(x) else: - angle = 90.0 + angle = torch.tensor(90.0, device=cell.device, dtype=cell.dtype) angles.append(angle) if radians: angles = [angle * torch.pi / 180 for angle in angles]