What is not shown on this graph however is the failure rate of these calculations. We not that by restricting our algorithm to a smaller sphere the produced structure are far more likely to be unable to converge using xTB . We discuss the extent of the failure rates and how we could address them moving forward in SI section S11. In short, this might not be a particularly fair comparison as bad structures that may have converged for a larger sphere are failing here, leading to an artificial selection bias. We acknowledge this but do not have an easy means of separating this artifact from any potential advantages obtained by significantly reducing the size of the PES. Nevertheless, we shall proceed using these results