change number to GPa

microsoft · Nov 28, 2024 · 0760936 · 0760936
1 parent 2959aa8
commit 0760936
Showing 1 changed file with 3 additions and 1 deletion.
diff --git a/src/mattersim/forcefield/potential.py b/src/mattersim/forcefield/potential.py
@@ -821,7 +821,9 @@ def forward(
                     output["forces"] = forces
 
                 if stress_grad is not None:
-                    stresses = 1 / volume[:, None, None] * stress_grad * 160.21766208
+                    stresses = (
+                        1 / volume[:, None, None] * stress_grad / GPa
+                    )  # 1/GPa = 160.21766208
                     output["stresses"] = stresses
 
         return output