Thanks to AiiDA and the workflows for the MAX flagship codes, MAX can deliver turn-key solutions for the automatic computation of advanced materials properties.

For instance, AiiDA lab allows to automatically compute the DFT ground state, relaxed crystal structures, electronic band structures, equation of states and more with Quantum ESPRESSO and cp2k.

Thanks to its intuitive interface, these simulations are available also to non-experts, with all the knowledge and experience of computational researchers encoded in the workflows. For a video demo, you can visist this playlist.

Furthermore, MAX is always happy to start new collaboration with R&D departments in industries, research groups, and more, and provide support in the development of tailored workflows. We can deliver solutions that range from single accurate calculations to intensive high-throughput simulations, that use the MAX codes and algorithms and are able to scale efficiently on available pre-exascale HPC machines.

If you are interested in working with us, do not hesitate to contact the MAX services with an email to