given the sensitivity of the process predictions to the selection of the FFs, it is unlikely that fully computational workflows will be able to produce reliable results. On the other hand, we argue that meaningful results can be obtained using this approach provided the parameter inputs and data outputs are handled with care. It is clear that shortcut methods such as (E)Qeq should not be used in HTCS studies, and so future screening studies should adopt ab initio levels of theory for partial charge assignment. The process performance of shortlisted materials identified using ab initio charges should therefore (ideally) be robust against perturbations in the LJ parameters. As a minimum, some estimate of the uncertainty introduced by different LJ parameter sets should be considered to build confidence in the predictions of these workflows. In either case, an accurate and comprehensive FF is the key bottleneck in computational screening, and we will return to this point in more detail in the next section. For now, we would like to explore two ideas to improve the consistency of predictions within the current state-ot-the-art.