Adsorption in these soft porous crystals can lead to increased materials performance and novel applications, including some eye-catching cases for gas storage with heat control 14 and increased gas separation performance. It is a complex phenomenon that couples strong host-guest interactions against the flexibility of the host framework, and the resulting effect depends on a subtle balance between those. Therefore, in order to fully rationalize the effect of adsorption at the molecular scale, it is necessary to better understand the physical properties of the host framework itself. This includes several aspects, like the intra-framework dynamics, but also the response of the structure to thermodynamic parameters such as temperature and pressure. This realization has lead to a shift in focus from the computational chemistry community, with a stronger interest in physical properties such as mechanical and thermal behavior.