Dataset

This page allows you to compare multiple dataset and perform statistical analyses to evaluate the accuracy of a given method. All fields marked with an asterisk (*) are mandatory).

Import custom files

Import a custom file to compare its data to the reference dataset.


Data selection

Select parameters. You can use to select all items



Nature of vertical excitations

Select the kind of vertical excitations you want to consider


Filters

Select nature of the excited states and/or transitions

    Select if you want to include unsafe reference values in the statistics


Molecule Size

Select the molecule size (by the number of non H atoms)

\(\leq \text{non-H atoms} \leq\)

\(\mathrm{\%T_1}\)

Select the range of single-excitation percentage \(\mathrm{\%T_1}\) of the transitions

\(\leq \mathrm{\%T_1} \leq\)

Reference data for statistical analyses

Select a reference from already selected data (by default TBE if selected)


List of selected data and their corresponding statistical analysis

Method Count Min Max MSE MAE Median Absolute Median RMSE Variance SDE
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