diff --git a/CHANGELOG.md b/CHANGELOG.md index 32cbe13f..03e35903 100644 --- a/CHANGELOG.md +++ b/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. diff --git a/pyproject.toml b/pyproject.toml index c3f95284..b4eca86e 100644 --- a/pyproject.toml +++ b/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 = [ diff --git a/src/mlipaudit/ui/reactivity.py b/src/mlipaudit/ui/reactivity.py index fdcc6bf1..15923989 100644 --- a/src/mlipaudit/ui/reactivity.py +++ b/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,