Re-optimisation of CSP structures was also run for 4,8bdihydropyrrolo indole-1,3(2H,3aH)-dione, where no match to the experimental crystal structure (CSD reference code BUVGAC) was identified in the CSP. However, no match was identified after re-optimisation with the MACE model; in this case, molecular flexibility would have been required during structure generation, rather than post-CSP re-optimisation. Now that a transferable MACE model has been trained, it could potentially be implemented earlier in the CSP workflow.