All Data Sets and Machine Learning Scripts for Predicting Electronic Coupling of TEMPO/TEMPO+

This folder contains the following FILES: A. Structure Files: Four sub-folders named 'SET1', 'SET2', 'SET3', and 'SET4' contain all the TEMPO/TEMPO+ pairs extracted from the MD simulation. B. Coupling Data: Four .csv files with electronic coupling values for the respective four sub-folders with the same names. C. ML Scripts: For performing KRR, RF, and LR methods, 'KRR_script.py', 'RF_script.py', and 'LR_script.py' are used. D. SHAP Scripts: For SHAP analysis, 'script_for_SHAP_plot.py', 'script_for_SHAP_plot_with_MeanAbsoluteShap.py', and 'script_for_max_min_shap_value_analysis.py' are used. F. Coupling vs theta2: For plotting electronic coupling vs theta2 plots while other angles are fixed, 'script_for_plotting_coupling_vs_theta2_when_other_angles_are_fixed.py' is used.