[58] H. Jónsson, G. Mills, and K. W. Jacobsen, Nudged elastic band method for finding minimum energy paths of transitions, in Classical and Quantum Dynamics in Condensed Phase Simulations (World Scientific, 1998). Finally, to compare the atom dynamics in the UFP versus another high quality machine learning potential for LPS, we simulated a 1 ns trajectory at 500 K for both -and am-LPS using the UFP and TurboGAP . The resulting MSDs are shown in Figure , and we find that for am-LPS the MSD is comparable between Turbo-GAP and the UFP, and for -LPS we have a five times faster transport in the TurboGAP compared to UFP. This can be explained by a insufficient barrier sampling in the approaches, as the fitting of the interatomic potentials is done using snapshots from MD simulations. Those snapshots are strongly biased towards the minima and a better estimate of the barrier height could be achieved by including nudged elastic band [58] trajectories from DFT into the training sets of both MLIPs. where ✓ is the Heaviside function and a is a threshold of square displacement. We set a to 3 Å and provide a sensitivity analysis for this parameter (Figure ). The FIG. . Mean square displacement of a 1 ns MD run of -LPS and am-LPS at 500 K The MSD for -LPS (left) and am-LPS (right) is compared between 1 ns simulations in TurboGAP and UFP in order to validate the Li diffusion behavior in the UFP model.