The xTB methods, GFN1-xTB and GFN2-xTB, enable efficient screening of the potential energy surface (PES), facilitating the analysis of crystal polymorphs, adsorption behaviours, and solid-solid transition states. Multilevel workflows incorporating subsequent DFT calculations present a promising approach for systems that the tight binding methods cannot accurately describe. Challenging systems include radicals or charged molecules with double or triple bonds. Molecular dynamics simulations are an invaluable tool for elucidating crystal structures. In particular, GFN2-xTB was used to investigate ligand interactions in MOFs, adsorption behaviour, and transitioning between polymorphs. 180-182