The graph theory formalism adopted to identify the configurations of the aggregates provides a unified framework for analyzing the populations computed with both classical (C/d) and quantum (Q/s) methodologies. Namely, we characterize the different molecular configurations of aggregates based on connectivity patterns, allowing us to systematically classify aggregates of varying sizes (monomers, dimers, trimers, and tetramers), each with distinct interaction pattern conformers. These conformers, in turn, lead to different minima (isomers) that arise from the molecular flexibility.