In this work, we review our recent studies on hydrogen storage in ordered porous materials by our multiscale simualtion method, including lithium-doped covalent organic frameworks (COFs), silicon nanotubes (SiNT) and graphite carbon inverse opal (GCIO).The multiscale simulation method combines the f~st-principles calculations to obtain the binding energies of hydrogen and these materials and the grand canonical Monte Carlo simulation to evaluate adsorption isotherms of hydrogen in these materials.