Although the FESs we derived using these CVs provide a snapshot of the system dynamics (see to Fig. ), they may not provide an immediate understanding. For a more nuanced analysis, we introduced two new CVs, aiming to untangle and simplify the structural intricacies of our systems. Firstly, we formulated the "Dimer Index" (DI). This index specifically targets dimers that align in face-to-face configurations, or more technically, those oriented close to 180