The diffusion coefficient of a guest molecule inside nanopores is relatively straightforward to calculation from molecular dynamics simulations. However, this approach has a very high computational cost, explaining in part why it has not been routinely adopted in highthroughput studies -although some examples exist in the literature: Altintas et al. studied the diffusion of H 2 and CH 4 in 4240 MOFs; Zhou and Wu calculated minimum energy paths for the diffusion of polyatomic molecules; Bukowski and Snurr characterized the diffusion of a chemical warfare agent simulant in a diverse set of 776 Zr-based MOFs. More recently, alternative approaches have been proposed and developed to compute the diffusion coefficient of species directly from the characteristics of the potential energy field of the diffusing particles. These approaches are very efficient, because they do not require the explicit molecular simulation of the dynamics of the diffusion itself, but instead are built on physics-informed approximations linking the underlying potential energy surface to the transport properties.