Keep SOAP features as default for now

chemle · Jun 22, 2024 · 1061879 · 1061879
1 parent e0a297e
commit 1061879
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/emle/calculator.py b/emle/calculator.py
@@ -453,7 +453,7 @@ class EMLECalculator:
     def __init__(
         self,
         model=None,
-        emle_features='aev',
+        emle_features='soap',
         method="electrostatic",
         backend="torchani",
         external_backend=None,