The validation of generated POCs was carried out using molecular dynamics (MD) simulations by our previously employed cage modelling pipeline. The entire cage assembled by the precursors is generated and geometry optimised using the OPLS3 39 forcefield. Hightemperature MD simulations were then applied to search for the lowest energy conformations of cage molecules by sampling the potential energy surface of the cage conformation (700 K temperature for 2 ns after 100 ps equilibrium time). 50 conformers were sampled evenly along the MD trajectory and geometry optimised. The features of the lowest energy structure, cavity size, window diameter and the number of windows were calculated using pywindow and manually inspected to determine if the POC was shape-persistent.