To identify whether the observed partial occupancy arises from static or dynamic disorder we performed constant volume MD simulations (NVT ensemble). To determine the appropriate unit cell size for these simulations we compare the thermal displacement parameters extracted for the 1 ⇥ 1 ⇥ 1 and 2 ⇥ 1 ⇥ 1 unit cells, following the procedure in Ref. 11, with experimental results. Furthermore, we compared the time constants for the switching process in the two unit cells. From this we decide that a 2 ⇥ 1 ⇥ 1 supercell (2 metal clusters and 12 linkers) gives a more realistic description of the dynamics in UiO-67 than a 1 ⇥ 1 ⇥ 1 unit cell, while for IRMOF-10 a 1 ⇥ 1 ⇥ 1 unit cell (2 metal clusters and 6 linkers) is sufficient (see ESI for simulation details and comparison of different unit cell sizes). Enlarging the supercell expansion of UiO-67 may be necessary for full convergence, but is beyond our computational resources for MD simulations. We expect the increased flexibility of a larger supercell would lead to a small decrease in the energy barriers and time constants derived below, and they can thus be considered upper limits to the true behaviour.