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fix: reactivity summary metrics #117

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Merged
lwalew merged 5 commits into from
Dec 8, 2025
Merged

fix: reactivity summary metrics #117

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53e6be6
fix: reactivity summary metrics
lwalew Dec 8, 2025
873f0c1
chore: merge remote-tracking branch 'origin/develop' into fix/reactiv…
lwalew Dec 8, 2025
b09764d
feat: increment version and update CHANGELOG.md
lwalew Dec 8, 2025
12f548f
fix: version number
lwalew Dec 8, 2025
4585b69
feat: infinitive form
lwalew Dec 8, 2025
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5 changes: 5 additions & 0 deletions CHANGELOG.md
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Original file line number Diff line number Diff line change
@@ -1,5 +1,10 @@
# Changelog

## Release 0.1.1

- Fix 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.
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2 changes: 1 addition & 1 deletion pyproject.toml
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@@ -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 = [
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4 changes: 2 additions & 2 deletions src/mlipaudit/ui/reactivity.py
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Expand Up @@ -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,
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