We also tested the performance of different optimization algorithms implemented in our script for navigating nonsmooth regions of the PES. As a case study, we optimized the H-F bond starting from an initial separation of 3.0 Å using multiple minimization methods. For such a simple system, the computational cost was negligible, and all optimizations completed within seconds. However, we observed that LBGS and FIRE often became stuck in the nonsmooth region, yielding invalid geometries upon optimization. The success of these methods depended strongly on the initial distance. Conversely, BFGS and GPMin successfully converged to the equilibrium geometry across a range of starting distances. When applied to the selected set of 8 compounds, all four algorithms produced similar results in terms of equilibrium structures. GPMin was the most successful in navigating non-smooth regions but was significantly impacted by the number of optimization steps, with its performance slowing exponentially as the step count increased. BFGS also showed strong performance but failed to converge for a non-negligible number of initial geometries. While a detailed analysis of these observations is beyond the scope of this study, we believe FIRE and BFGS represent the best trade-offs between computational cost and convergence for most systems.