P3HT/F4TCNQ Electronic Coupling Dataset for Pedagogical Examples in "Machine Learning Intermolecular Electronic Couplings: Opportunities and Challenges"

The dataset contains 59,000 .xyz files of dimer configurations between thiophene monomers and F4TCNQ molecules. Each file is labeled "P3HT_F4TCNQ_ConfigurationNumber.xyz".The file "nonw_feats_couplings_59.npy" is a numpy array of dimensions 59,000 x 1 that contains the value of the intermolecular electronic couplings calculated using the methods described in the associated manuscript. The indexing of this array corresponds to the "ConfigurationNumber" in each of the .xyz files.