It should be noted though that the MACE model is a semilocal model and so neglects long-range interactions that can be important for highly accurate relative energies. Overall, the results of the unconstrained optimisations confirm that the high relative energies of these crystal structure matches estimated by FIT+DMA+∆-ML are largely a result of limitations with the rigid-body lattice energy minimised geometries. It is worth reiterating that the limitations of the CSP geometries only affected a small number of structures; in the vast majority of cases, as shown earlier, the predicted structures at the FIT+DMA level achieved high quality matches to the experimentally-determined crystal structures. Undoubtedly, the success of the FIT+DMA+∆-ML energy correction is a reflection of the performance of the baseline empirical force field.