These discrepancies however do not impact the overall conclusions of this study as the xyz coordinates obtained from MLP-based NEB are in excellent agreement with DFT calculations. For instance, single point energy calculations on MLP/NEB-derived geometries are almost identical with full DFT/NEB optimization across the entire reaction coordinate (Fig. ). We observe that the barrier predicted from MD is ∼0.11 eV lower than the barrier evaluated for the fcc to hcp path explored using NEB. As previously mentioned, this energy difference likely stems from the fact that our calculated E app d takes into account the likelihood of diffusion whereas an NEB does not. A more detailed analysis using the ensemble of DP models is provided in the SI (Fig. ).