Due to the difficulty of performing (N, P, T ) ab initio simulations of soft porous crystals and to the reduced computational cost of (N, V, T ) MD runs, we employed the finite strain difference method. All ab initio simulations were performed in the (N, V, T ) ensemble to enforce a volume V and compute the resulting pressure P (V ) of the equilibrated system. Successive simulations at different volumes were performed, consisting of isotropic volume change by 2% from the previous volume, followed by an equilibration time of around ∼ 100-200 ps. Equilibration was monitored by examining the pressure as a function of time with a sufficiently large moving average of 5 ps, as illustrated on Figure . Convergence was determined by the relative absence of drift in the pressure averaged over a larger period of time of 50 ps, which led to longer simulations for larger deformations. The final value of the pressure for a given volume was taken as the average over the last 50 ps of the simulation.