The region enclosed by the isosurface represents the area where the vdW attraction from OPP to a carbon atom is strongest. Notably, when cyclo [18]carbon is adsorbed within the OPP loop, most of its atoms fall precisely within this isosurface, visually demonstrating why the macrocyclic ring of OPP can stably accommodate cyclo [18]carbon. This example highlights how graphical analysis of vdW potential can be a powerful tool for understanding and predicting interactions and selfassembly processes involving nonpolar or weakly polar molecules. This approach has already been widely adopted in the study of vdW-dominated interactions in many other works. Figure . Isosurface map of vdW potential of OPP with isovalue of -1.2 kcalmol -1 . Carbon is taken as the probe atom. The adsorbed cyclo [18]carbons are colored as orange and are placed at its actual position in the optimized complex. Adapted from from Ref. .