To classify the P3HT/F 4 TCNQ configurations, we perform the Kabsch transformation for all the P3HT/F 4 TCNQ complexes, and project the geometries on the first two major axis from principal component analysis (PCA), as shown in Fig. (a). We employed k-Means classification to obtain three different three different groups. The k-means is used to partition different observations (in our case it corresponds to projections of configurations) into clusters where each configuration belongs to a cluster with the nearest mean. The mean serve as a prototype of the cluster. K-means method is known to minimize variances within clusters.