We benchmarked 87 the computational performance of kMCpy, with the data compiled in Table , which shows the time required to prepare inputs and run a very short simulation on a test system . The process of input preparation includes construction of the model, fitting of the model, and events generation, which in total takes less than 10s. 100 kMC passes (51,200 steps per pass) on this model takes ∼3 minutes, indicating that the time required for preparing the input is generally marginal compared to the kMC simulation itself.