For AIMD, calculating the electronic structure is generally considered to be the limiting factor for the overall sampling. To overcome this issue, the use of very efficient semi-empirical methods, such as GFN2-xTB, provides a good compromise. One tailor-made approach for conformer generation is realized in the Conformer Rotamer Ensemble Tool (CREST), which is shown to perform very well for a large a number of systems, yet it is not without its downsides. Due to the inherent limitations of semi-empirical quantum chemical methods, GFN2-xTB and CREST do not perform well for typical transition-metal systems and neither structures nor energies are reliable without any further processing. Another caveat for CREST is the lack of explicit solvation. While implicit solvation models perform admirably for many complexes, they fail to provide reasonable structures when looking at systems containing a cavity, as intramolecular bonds are heavily favored. This can be counteracted by using explicit solvation, either in microsolvation approaches, that use a few solvent molecules, or in condensed phase calculations, but in any case, at the cost of massively increasing the computational requirements.