Based on the evidence collected, it seems reasonable to surmise that all four investigations used models of cloverite (or, in the case of JML2022, of a purely siliceous -CLO-type framework) that were not charge-neutral. When simulating the adsorption of neutral, non-polar guest molecules, it may be a permissible first approximation to ignore electrostatic interactions altogether. In such cases, the non-neutrality of the adsorbent model and the presence of dangling oxygen atoms may not cause any major artefacts. However, the adsorption of polar molecules and, even more so, of cations or anions will be strongly impacted, if not dominated, by electrostatic interactions. For such cases, use of charge-imbalanced adsorbent models is expected to result in spurious electrostatic contributions to the total energy. In particular, the dangling, undercoordinated oxygen atoms will act as negatively polarised sites that would provide an artificially strong electrostatic interaction with cations or positively polarised areas of guest molecules. Clearly, these spurious contributions will negatively affect the physical meaningfulness of the simulation results and may result in qualitatively wrong predictions, for example, by systematically favouring non-neutral adsorbents over neutral ones. Without going into further details of the four studies, we may note that the reported loadings of 728 Pb 2+ cations (positive excess charge: +2,184 e) or 420 phosphate anions (negative excess charge: