fix

Author: FNTwin

src/openqdc/datasets/base.py

@@ -283,7 +283,7 @@ def save_xyz(self, idx: int, path: Optional[str] = None):
         """
         if path is None:
             path = os.getcwd()
-        at = self.get_xyz(idx, ext=True)
+        at = self.get_ase_atoms(idx, ext=True)
         name = at.info["name"]
         write_extxyz(p_join(path, f"{name}.xyz"), at)