In summary, an analysis of the information provided in some earlier molecular simulation studies points to a use of non-neutral models of cloverite in those works. It seems thus likely that the results reported for polar or charged guest species are affected by spurious electrostatic interactions. A neutral model of the gallophosphate cloverite was constructed and optimised using dispersion-corrected DFT calculations; it should constitute a suitable starting point for future molecular simulation studies of this material. An extension of the same approach to -CLO-type structures with other compositions or other interrupted zeolite frameworks should be straightforward. Looking beyond the specific case of cloverite, one feels compelled to reiterate that care must be taken when using structural data from structure databases for simulations of adsorption (or other) properties. Although significant efforts have been made to develop "computation-ready" structure databases, for example, in the field of MOFs, even these may still contain structures that require modifications to allow for physically meaningful simulations, with identified issues including missing hydrogen atoms or charge-balancing ions. In general, crystal structure databases are not designed to provide structures that are directly usable in simulations. It is therefore pivotal to include a "sanity check", either by the user or via a suitably designed algorithm, prior to using structures from such databases in any kind of molecular simulation. For the specific case of the IZADB, it can be stated that the all-silica models of fully connected frameworks, optimised with a distance least-squares algorithm (DLS-76), should not require further modifications, whereas models of interrupted frameworks have to be treated with care. The same is true for the experimental crystal structures contained in this database, which often contain disorder, for example, of extra-framework cations or water molecules. Finally, it is recommended that researchers either supply structures of adsorbent models or describe the origin of the initial models and, where applicable, all modifications unambiguously and in sufficient detail in order to allow for a reliable reproduction of the simulation results.