In our opinion, the key difficulty for the integration of different services is that there are still no generally accepted standard schemas for the storage and transfer of scientific data. Most ELNs do not impose a data schema or offer a a b Figure . Automated checks help to ensure that structures are ready for simulations. a Many issues can be directly fixed from the structure editor. For example, hydrogen atoms can be automatically added for common coordination geometries. b Coloured checkmarks and crosses indicate the checks performed and potential issues. In this particular case, the checks detected a floating atom in the centre of the pore (which can then automatically be removed).