MaX is proud to announce that one of its open-source flagship codes, Quantum ESPRESSO, is now also integrated into the Schrödinger LLC’s Materials Science Suite. This new development is the result of an ongoing collaboration between Schrödinger LLC and the Quantum ESPRESSO Foundation, of which several MaX groups are members, and is expected to boost the impact of first-principles simulation techniques in industrial research.
The Schrödinger Materials Science Suite includes for the first time interfaces to Quantum ESPRESSO for simulation set-up and property analysis, making simulation of crystalline materials and surfaces accessible to both experts and non-experts alike.
Quantum ESPRESSO is one of the most widely used distribution of open source codes for quantum-mechanical modelling of materials, based on Density Functional Theory and the plane-wave pseudopotential method. It has a broad user community worldwide and is a key technology for many computational materials development projects.
Schrödinger LLC is a leading provider of advanced molecular simulations and enterprise software solution and services for its clients, which include all major pharmaceutical and biotechnology companies worldwide, as well as leading materials science researchers.
“The collaboration will expand our reach into a broader and more diverse community of end users, who will benefit from the ease of accessibility to the model builders, calculation interfaces, and workflows” says Dr. Stefano Baroni, Professor of Physics at Scuola Internazionale Superiore di Studi Avanzati (SISSA), founding director of the Quantum ESPRESSO foundation and one of the PIs of the MaX project.