A repository for Machine Learning to Predict Diels-Alder Reaction Barriers from the Reactant State Electron Density
Files contained in this directory include the following:
-./sum_files/: A directory of the raw QTAIM files used in our analysis
-./data/barriers.xslx: the file containing the finalized labels/list of desired critical points and their respective
energies.
-./source/: contains the functions for regression, feature selection, and visualization