add mpa level of theory

joehart2001 · ElliottKasoar · commit 77f1b3f8f491 · 2025-11-18T12:09:17.000Z
diff --git a/ml_peg/models/models.yml b/ml_peg/models/models.yml
@@ -21,6 +21,7 @@ mace_mpa_0:
   class_name: mace_mp
   device: "auto"
   default_dtype: float32
+  level_of_theory: PBE
   kwargs:
     model: "medium-mpa-0"
 
