Finally, we compute electronic properties by performing single-point energy evaluations at the DFT level. Due to the cost of these calculations, we only selected half of our previous dataset of 32 oxygen ratios previously optimized by ReaxFF and MACE-MP-0. This allows for a direct comparison between the two forcefields. Figure reveals that ReaxFF tends to overestimate the binding energy ∆G O , while MACE-MP-0 is in better agreement with DFT.