set the stress weight to the correct unit conversion from GPa to eV/A3

materialsvirtuallab · Nov 19, 2023 · c27859d · c27859d
1 parent 63e91c4
commit c27859d
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/matcalc/util.py b/matcalc/util.py
@@ -44,7 +44,7 @@ def get_universal_calculator(name: str | Calculator, **kwargs) -> Calculator:
         # M3GNet is shorthand for latest M3GNet based on DIRECT sampling.
         name = {"m3gnet": "M3GNet-MP-2021.2.8-PES"}.get(name.lower(), name)
         model = matgl.load_model(name)
-        kwargs.setdefault("stress_weight", 0.01)
+        kwargs.setdefault("stress_weight", 1.0 / 160.21766208)
         return M3GNetCalculator(potential=model, **kwargs)
 
     if name.lower() == "chgnet":