Although there are a variety of ways to predict the structure of a molecule, including random generation, simulated annealing, particle swarm optimization, and genetic algorithms, we will focus on property prediction for the sake of this work. For further reading on structure generation, we point the reader to Ref . A key step in predicting/screening potential structures is ranking the putative structures according to some sort of metric. A popular metric is the potential energy of the structure, with lower energies corresponding to more thermodynamically stable structures. However, structures can also be evaluated based on other properties. For example, Tom et al. ranked structures according to both their potential energy and the singlet fission rate. One such property that may be of interest to OSCs is the bandgap.