Fix unit conversion.

chemle · Nov 24, 2023 · 55c0a98 · 55c0a98
1 parent 0abd6c9
commit 55c0a98
Showing 1 changed file with 1 addition and 2 deletions.
diff --git a/emle/sander_calculator.py b/emle/sander_calculator.py
@@ -94,8 +94,7 @@ def calculate(
         self.results = {
             "energy": energy.tot * KCAL_MOL_TO_HARTREE,
             "forces": np.array(forces).reshape((-1, 3))
-            * KCAL_MOL_TO_HARTREE
-            / BOHR_TO_ANGSTROM,
+            * KCAL_MOL_TO_HARTREE * BOHR_TO_ANGSTROM,
         }
 
     @staticmethod