Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
Published in npj Computational Materials, 2026
The AiiDAlab Quantum ESPRESSO app provides a graphical, browser-based interface to fully automated and reproducible first-principles workflows, lowering the barrier of entry to atomistic simulations for experimentalists, students, and non-specialists. I contributed the plugins and workflows for vibrational and Hubbard-corrected properties.
Recommended citation: X. Wang, E. Bainglass, M. Bonacci, et al. (incl. L. Bastonero), Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app, npj Comput. Mater. 12, 72 (2026).
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