For example, it would make little sense to choose a set of structures which were very similar to each other, as they would likely cover similar areas of the potential energy surface (PES) in their simulations, and thus defeat the purpose of diversity. In the common case that the structures lowest in energy were all similar to each other, it would then be counterproductive to simply choose starting conformers based on low energy. One useful measurement in selecting conformers is the pairwise RMSD. This quantity is easily computed using CREST, and gives a good metric for how similar or dissimilar two conformers are. As such, an additional constraint that any conformers chosen would have to be at least 1 Å apart, as measured by RMSD, was chosen. Further, a large RMSD relative to the starting conformer of a run indicates a higher probability that a simulation had crossed an energy barrier into a previously unexplored region of the PES. Thus, large RMSD relative to the starting conformer should be prioritized in picking structures from which to start new MTD runs.