Abstract The versatility of carbon-carbon bonds is in charge of various carbon-based structures including numerous possibilities for building fullerenes. Theoretically, it is possible to make any closed surface consisting of C atoms in a number of ways. However, the generation of possible arrangements and, furthermore, calculating the corresponding energetics is a great challenge even for a small molecule. In this context, we develop a genetic-algorithm-based code that can search for exotically shaped fullerenes. Furthermore, we discuss the construction and optimization of the algorithm assisted by some test results.