Merge pull request #239 from laserkelvin/normalizer-override-force

Override force standard deviation with energy
IntelLabs · Jun 10, 2024 · 0c8b77d · 0c8b77d
2 parents e41791e + 755fa84
commit 0c8b77d
Showing 1 changed file with 10 additions and 0 deletions.
diff --git a/matsciml/models/base.py b/matsciml/models/base.py
@@ -1974,6 +1974,16 @@ def _make_normalizers(self) -> dict[str, Normalizer]:
             logger.warning(
                 "Energy normalization was specified, but not force. I'm adding it for you."
             )
+        # in the case where the energy and force std values are mismatched,
+        # we override the force one with the energy one
+        if "energy" in normalizers and "force" in normalizers:
+            energy_std = normalizers["energy"].std
+            force_std = normalizers["force"].std
+            if energy_std != force_std:
+                normalizers["force"].std = energy_std
+                logger.warning(
+                    "Force normalization std is overridden with the energy std."
+                )
         return normalizers