diff --git a/examples/QueryMPtrj.md b/examples/QueryMPtrj.md index 43532a9..2cc2468 100644 --- a/examples/QueryMPtrj.md +++ b/examples/QueryMPtrj.md @@ -210,9 +210,8 @@ class UniquenessCheck: self.uniq_struct_list.append((energy, struct)) return True - n_atom = struct.composition.num_atoms min_e_diff = min( - [abs(energy - tmp[0]) / n_atom for tmp in self.uniq_struct_list] + [abs(energy - tmp[0]) for tmp in self.uniq_struct_list] ) if min_e_diff > self.energy_threshold: