To investigate the pyrolysis of CALF-20 and ZIF-8, a series of high temperature trajectories were generated using the quickstep module of CP2K, version 2023.2. Firstly, cell optimizations were performed on structural models of CALF-20 and ZIF-8. Valence electrons were described using the triple-ζ valence polarized basis sets and norm-conserving Goedecker-Teter Hutter pseudopotentials. The Perdew-Burke-Ernzerhof (PBE) approximation was used for evaluating exchange correlation energy and pair potential interactions were treated by DFT-D3. The optimization was computed with a 1000 Ry plane wave cutoff, a 60 Ry relative cutoff and an SCF convergence criteria of 10 -6 Hartree.