A rigorous framework was essential to identify and categorize aggregates consistently across both methodologies. We accomplished this through a graph-theory classification based on non-bonded interaction patterns that define each aggregate, including hydrogen bonds, π-π stacking and π-OH bonds. The Q/s approach identifies several optimized structures for each conformer during the automated search, capturing some degree of conformational flexibility. The C/d approach inherently includes this flexibility through the MD trajectories.