Before proceeding to an in-depth analysis of our results, we compare our MACE-MP-0 energies to DFT (Figure ). We observe significant discrepancies at low oxygen ratios between the two methods which is not surprising considering that MACE-MP-0 was primarily trained on crystal structures. The agreement with DFT improves as oxygen ratio increases where configurations are closer to the training set, which contains a substantial number of metaloxide structures. The parallel behavior observed at higher oxygen ratios indicates that while MACE-MP-0 may not accurately predict absolute energy values, it captures the relative changes in energy with increasing oxygen content. The model reliably reproduces energy differences between configurations, which are more pertinent to our study than absolute energy values. This energy difference is most likely due to lattice mismatch between the two methods, leading DFT to predict less stable configurations. We explored this hypothesis by performing additional geometry optimizations using DFT, finding better agreement between the two methods (Supporting Information).