The ability to rapidly calculate libraries of ligands not only allows the rapid selection of the catalyst with the lowest activation energy but also provides insights into the electronic and steric effect of the ligand for each of the transition structures and intermediates involved, based on the full system instead of small model systems. For example, the opposing effect of sterics in the largest volume ligand, P t Bu3, on the transition structure for the oxidative addition, TS2, and the reductive elimination, TS4, can be readily discerned. Similarly, the electronics of the reaction can be studied by considering the most electron withdrawing ligand, P(CF3)3, which as expected stabilizes the transition structure of the oxidative addition step, TS2. This rationale is supported by analyzing the AIMNet2-Pd inferred atom-centered partial charges, which serve as coarse grained representations of the electron density distribution. In the P(CF3)3 complex, the Pd is assigned a partial charge that is more positive than that in the other ligand complexes by ~0.15-0.20e. This indicates electron density withdrawn from Pd toward the electronegative ligands. We emphasize that AIMNet2's ability to predict global charge redistribution for chemically diverse systems, regardless of net charge, is a unique advantage over other MLIP architectures. As a result, AIMNet2-Pd can be effectively applied to other traditional catalytic design schemes, by uniquely quantifying electron withdrawing and donating characters of different moieties.