fix: reactivity summary metrics (#117)

* fix: reactivity summary metrics

* feat: increment version and update CHANGELOG.md

* fix: version number

* feat: infinitive form

Author: lwalew

CHANGELOG.md

@@ -1,5 +1,10 @@
 # Changelog
 
+## Release 0.1.1
+
+- Fixing bug in the Reactivity UI page with the incorrect data being displayed in
+  the summary statistics table.
+
 ## Release 0.1.0
 
 - Adding benchmark implementations for 15 benchmarks.

pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "mlipaudit"
-version = "0.1.0"
+version = "0.1.1"
 description = "Library and CLI tool for benchmarking ML Interatomic Potentials"
 readme = "README.md"
 authors = [

src/mlipaudit/ui/reactivity.py

@@ -41,10 +41,10 @@ def _process_data_into_dataframe(
     converted_data_scores, model_names = [], []
     for model_name, result in data.items():
         if model_name in selected_models:
-            mae_activation = result.mae_enthalpy_of_reaction * conversion_factor  # type: ignore
+            mae_activation = result.mae_activation_energy * conversion_factor  # type: ignore
             rmse_activation = result.rmse_activation_energy * conversion_factor  # type: ignore
             mae_enthalpy = result.mae_enthalpy_of_reaction * conversion_factor  # type: ignore
-            rmse_enthalpy = result.mae_enthalpy_of_reaction * conversion_factor  # type: ignore
+            rmse_enthalpy = result.rmse_enthalpy_of_reaction * conversion_factor  # type: ignore
             model_data_converted = {
                 "Score": result.score,
                 f"Activation energy MAE ({selected_energy_unit})": mae_activation,