From fuel cells to hydrogen storage – porous materials define the efficiency with which sustainable energy is converted and stored in form of hydrogen. Novel digital tools, referred to as ‘digital material’ technologies can help to design these porous materials and improve their performance. However, these technologies rely on accurate digitalization methods. In this project, I develop digitalization tools reflecting features at molecular level in a representative manner. In large quantities, these small features may impact the behaviour of the hydrogen. Their accurate determination is therefore essential to make ‘digital materials’ a practical reality.