The calculation of diffusion coefficients through explicit molecular simulation is an extremely time-consuming process, and is further complicated for high-throughput purposes by various challenges in the fitting of the trajectory (i.e., the MSD data). Out of the 6,525 structures initially considered for this work, over one thousand were not completely evaluated through MD simulations, resulting in a success rate of approximately 75% for the direct simulation approach -and this is mainly due to either insufficient time for obtaining a usable MSD, or MSD data corresponding to non-Brownian regimes. It could be possible to use a larger time step than conventional for the MD simulation, in order to reduce the computational cost to attain the diffusion regime, but at the expense of accuracy: however, such simulations still require a typical simulation time of a couple of days per structure. On the other hand, the calculation of energy barriers with an energy step of 0.1 kJ mol -1 has an average time of 12 seconds, and the determination of geometric descriptors through the Zeo++ software typically takes a few minutes at most. The MD method is therefore several orders of magnitude slower, even under highly optimistic hypotheses for MD simulation parameters.