In Section MACE performance and transferability we show that the MACE model extrapolates well to the compounds distinct from those in the training set. Figure shows the results of an extrapolation test to non-equilibrium structures, with more examples found in Figure . In this test, we take molecules from the "CYP 3A4" dataset, change the distance between selected C-H atoms and evaluate them with MACE, DFT and ANI-2x. Generally, when fitting MLIPs, the aim is to represent the ground state potential energy surface. In the case of DFT, the lowest energy state changes from singlet to triplet as a bond is stretched, at around 2-3 Å in Figure . The MACE model has only been fitted to the near equilibrium structures -its training set contains structures corresponding to small separation (below approx. 2 Å, closed-shell molecules) and large separation (above approx.