torch_sim.models.fairchem.FairChemModel.forward() converts tensors to numpy without detaching first. during structure relaxation these tensors can require grad, so .cpu().numpy() raises:
RuntimeError: can't call numpy() on Tensor that requires grad
fix in torch_sim/models/fairchem.py: use .detach().cpu().numpy() for: positions, atomic_numbers, pbc, row_vector_cell
tests/models/test_fairchem.py calls model(state) directly, but does not run ts.optimize(...) / lbfgs. the failure only appears in relax/optimizer flow where state.positions can require grad.
torch_sim.models.fairchem.FairChemModel.forward()converts tensors tonumpywithout detaching first. during structure relaxation these tensors can require grad, so.cpu().numpy()raises:fix in
torch_sim/models/fairchem.py: use.detach().cpu().numpy()for:positions,atomic_numbers,pbc,row_vector_celltests/models/test_fairchem.pycallsmodel(state)directly, but does not runts.optimize(...)/lbfgs. the failure only appears in relax/optimizer flow where state.positions can require grad.