Ab initio methods, and in particular density functional theory (DFT)-based methods, allow for a full description of the electronic state of physical systems at the quantum chemical level. They are commonly used to compute mechanical properties at 0 K using the stressstrain approach, and have been applied to many MOFs, including for the ZIF-4 crystal (see Table ). Combining the precision of ab initio methods with molecular dynamics allows the determination of finite temperature mechanical properties and can account for potential phase transitions that may occur under the application of both temperature and pressure. Already applied to molten salts and metals, 17 ab initio molecular dynamics (AIMD) has never -to our knowledge -been used to this aim for any MOF system. Despite its significant computational cost, AIMD can provide much needed reference values for ZIF glasses, where there are no experimental results currently available.