The ambition of this study was to introduce new descriptor ideas that contribute to the development of increasingly efficient screening methodologies for identifying optimal materials for specific applications. However, similar to other studies in this field, the simulations in this study relied on a set of strong assumptions, wherein rigid frameworks and non-polarized classical forcefields were employed. Previous literature suggested that the most selective materials for Xe/Kr separation were designed and synthesized based on the effect of open-metal sites, leveraging the difference in polarizability between the two molecules to achieve efficient separation. Moreover, the flexibility of structures could be achieved by employing flexible forcefields with appropriate simulation methodologies or by conducting multiple rigid simulations using snapshots from NPT simulations . The simulations could be enhanced at the cost of CPU time by coupling them with a reduction in simulation time, such as the one presented in this article. The pursuit of ever-faster evaluation tools enabled the exploration of more complex properties and the discovery of structures with increasingly relevant characteristics.