All geometry optimizations, minimum energy pathway searches, and IRC calculations were performed with AIMNet2-Pd utilizing our plugin to the pysisyphus 66 software (see Data availability). Standard AIMNet2-Pd geometry optimization was carried out by minimizing atomic forces with the limited memory Broyden-Fletcher-Goldfarb-Shanno (LBFGS) scheme. The tight convergence criteria setting was applied, where thresholds are set at 1.5 x 10 -5 Ha/ao max force, 1.0 x 10 -5 Ha/ao RMS force, 6.0 x 10 -5 ao max step, and 4.0 x 10 -5 ao RMS step. Ground truth DFT structures were obtained using the ORCA software with default native routines and matching convergence criteria. AIMNet2-Pd minimum energy pathway search was conducted using either the growing string method or CI-NEB. For both methods, the maximum number of nodes (including end points) was set to be 16. In most cases these methods converged within 100 optimizer iterations. If a system was found to have difficulties converging, the maximum step size was decreased by a factor of 2 until convergence was achieved. In some rare cases, we applied the atomic force induced reaction (AFIR) or relaxed scans to estimate the minimum energy pathway.