From Figure , it is evident that all the initially random carbon atoms evolve into structures where the carbon atoms exhibit coordination numbers ranging from two to four. After generating the first 600 structures, an amorphous C₆₀ configuration is observed, characterized by 25% sp and 75% sp² hybridized C-C bonds. As the number of generated structures approaches 1200, the first closed-cage C₆₀ structure begins to stabilize for a prolonged period, creating a short plateau region (C in Fig. ). However, pyGlobOpt is uniquely designed to explore new PES regions and avoid being trapped in local minima. Consequently, the software continued the search up to 2000 generated structures, ultimately yielding a structure resembling the buckyball (D in Fig. ). This final structure contains 12 pentagonal and 20 hexagonal rings, and it is only 0.1 eV away from the buckyball with Ih symmetry. It is also worth mentioning that during the optimization process, an equal probability was assigned for choosing between EM, OL, and SC. From the graph in Fig. , we observe that the scout bees, which explore new areas and introduce randomness, tend to produce higher-energy structures in this case. In contrast, the EM and OL mechanisms are associated with generating structures of lower energy. The entire search process was completed in less than 12 minutes on a single 32-core CPU node. Furthermore, we aimed to challenge pyGlobOpt by exploring the functionalization of the buckyball.