diff --git a/ml_peg/calcs/supramolecular/LNCI16/calc_LNCI16.py b/ml_peg/calcs/supramolecular/LNCI16/calc_LNCI16.py
index 1f39c7671..8aaa1e856 100644
--- a/ml_peg/calcs/supramolecular/LNCI16/calc_LNCI16.py
+++ b/ml_peg/calcs/supramolecular/LNCI16/calc_LNCI16.py
@@ -150,6 +150,10 @@ def load_lnci16_system(system_name: str, base_dir: Path) -> dict[str, Atoms]:
             {"charge": guest_charge, "system": system_name, "spin": 1}
         )
 
+        complex_atoms.positions -= np.mean(complex_atoms.positions, axis=0)
+        host_atoms.positions -= np.mean(host_atoms.positions, axis=0)
+        guest_atoms.positions -= np.mean(guest_atoms.positions, axis=0)
+
         return {
             "complex": complex_atoms,
             "host": host_atoms,