A detailed schematic of the GA for hexamers in this work is shown in Figure . In this schematic, maximizing the polarizability is used as an example fitness function. Starting from a database of manually-generated monomer SMILES, the GA will randomly select monomers to form the initial population of alternating-sequence hexamers. The number of hexamers in the population is set by the population size. To evaluate the polarizability (i.e. fitness function), each hexamer undergoes geometry optimization and property calculations with GFN2-xTB/D4. The rest of the steps for this generation involve repopulating the next generation's population, either with good solutions from the previous population or with slight modifications through crossover and mutation operations. After the polarizability is calculated for each hexamer in the population, a percentage of them, set by the elitism percentage, is selected to pass to the next generation unchanged. The remainder of the population is replenished with crossover and mutation. For example, if the population size is 32 and the elitism percentage is 50%, then the top 16 hexamers will pass to the next generation unchanged. The process of selecting parents and undergoing crossover and mutation to produce a new hexamer will be repeated 16 times until the new population contains 32 hexamers. In this schematic, 3-way tournament selection is used to select two parents.