The population of aggregates with a given size can then be determined by summing the populations of all conformers corresponding to each aggregate. This enables us to determine the populations from the monomer to the tetramer, which can then be compared with experimental results, offering an initial assessment of the performance of both Q/s and C/d approaches. Our findings are summarized in Figure , which presents the populations of monomers and aggregates (up to tetramers) in terms of the stoichiometric concentration of phenol (the equilibrium constants for the interconversion between aggregates corresponding to such populations are shown in Table of the SI). Notably, the Q/s approach provides a continuous curve representing populations across concentrations, while the C/d approach is limited to the discrete systems simulated.