diff --git a/src/mattersim/datasets/utils/convertor.py b/src/mattersim/datasets/utils/convertor.py index dc36687..186b61d 100644 --- a/src/mattersim/datasets/utils/convertor.py +++ b/src/mattersim/datasets/utils/convertor.py @@ -206,7 +206,7 @@ def convert( atoms.set_cell(lattice_matrix) atoms.set_pbc(pbc_) else: - if np.all(atoms.cell < 1e-5): + if np.all(abs(atoms.cell) < 1e-5): raise ValueError("Cell vectors are too small") else: raise ValueError("structure type not supported")