The convergence criteria for optimization were a maximum force convergence of 4.5 × 10 -5 Hartree Bohr -1 and a root mean square convergence of 3 × 10 -5 Hartree Bohr -1 . From these optimized structures, molecular dynamics trajectories in the NVT ensemble were generated at 300 K, 1000 K and 2000 K for each MOF. This was conducted using a 0.5 fs timestep and the CSVR thermostat with a time constant of 1000 fs. The plane wave cutoff was updated to 500 Ry and the relative cutoff was 50 Ry. This process was also repeated for MOF-5 and MOF-10 at 300 K to produce a dataset to test transferability. Three sampling approaches were used for training MLPs. The first was a random sampling approach. The following two involved sampling the phase space of two variables; average zinc coordination number and bond length. Pyrolysis is governed by bond breaking and formation events, which coordination number inherently quantifies. Similarly, average zinc bond length will evolve with temperature and vary as the decomposition state changes.