The first collective variable (CV1) quantifies the pairs of units located within a shorter range (spanning from 9 to 12.5 Å)), suggesting the creation of proximate dimers regardless of their relative orientation. In contrast, the second variable (CV2) accounts for units spaced apart within a broader range (from 13 to 17 Å), pinpointing the emergence of extended dimers, indicative of the capsule's axial structure. We gauged these distances by delineating a spherical shell with its confines defined by the specified ranges. To guarantee functional continuity-thus ensuring the differentiation of forces-we introduced "fuzzy" spherical shells. This was accomplished by incorporating sigmoidal rational switching functions at the shell margins. A visual representation of these variables is showcased in the upper segment of Figure . Through the application of these CVs, we are able to systematically capture the structural transitions occurring during the simulation without explicitly focusing on the intricate geometric positioning of individual units. The inherent versatility of this CV design makes it a valuable tool, not only for analyzing supramolecular systems, but also for probing a broad spectrum of assembly mechanisms in various molecular scenarios which involve to some extent spherical symmetry.