The DFT trajectories total a duration of 15 ps and can be broken into two regions. The first 5 ps are where the system is heating up to reach an equilibrated temperature. The 10 ps region highlighted in Figure is the equilibrated region and contains a set of 20,000 frames per MOF-temperature dataset. As temperature increased, there was a breakdown in structure and loss of long range order for CALF-20 and ZIF-8 as shown in the radial distribution functions (RDFs) (Figure ). This structural evolution was represented by a decreasing average zinc coordination number and increasing average zinc bond length (Supplementary Figures ).