diff --git a/mace/data/neighborhood.py b/mace/data/neighborhood.py
index 03728969d..7e4210c28 100644
--- a/mace/data/neighborhood.py
+++ b/mace/data/neighborhood.py
@@ -24,16 +24,15 @@ def get_neighborhood(
     pbc_y = pbc[1]
     pbc_z = pbc[2]
     identity = np.identity(3, dtype=float)
-    max_positions = np.max(np.absolute(positions)) + 1
-    # Extend cell in non-periodic directions
-    # For models with more than 5 layers, the multiplicative constant needs to be increased.
-    # temp_cell = np.copy(cell)
+    max_positions = np.max(positions, axis=0) - np.min(positions, axis=0)
+    padding = 1  # 1 angstrom padding
+
     if not pbc_x:
-        cell[0, :] = max_positions * 5 * cutoff * identity[0, :]
+        cell[0, :] = (max_positions[0] + cutoff + padding) * identity[0, :]
     if not pbc_y:
-        cell[1, :] = max_positions * 5 * cutoff * identity[1, :]
+        cell[1, :] = (max_positions[1] + cutoff + padding) * identity[1, :]
     if not pbc_z:
-        cell[2, :] = max_positions * 5 * cutoff * identity[2, :]
+        cell[2, :] = (max_positions[2] + cutoff + padding) * identity[2, :]
 
     sender, receiver, unit_shifts = neighbour_list(
         quantities="ijS",