Sampling the phase space of these variables should give a more accurate description of pyrolysis than random sampling as they will probe extremities in behavior that random sampling can neglect. This was achieved by using PLUMED, version 2.9.2, 26-28 to calculate the average zinc bond length and coordination number for the equilibrated region of the DFT data, highlighted in red in Figure . Coordination number and bond length datasets were sampled using a flat histogram approach on the combined set temperature datasets for each MOF. The MLPs MACE-MP-0 version 0.3.6, 14 SevenNet-0 version 0.10.0 15 and ORB-d3-v2 version 0.4.0 were used. All calculations and simulation trajectories were computed using the atomic simulation environment (ASE) version 3.23.0 29 except for MACE trajectories which were run using MACE-LAMMPS integration.