Computational Design and Discovery of Novel Materials (NCCR MARVEL Pillar 4)

MARVEL Pillar 4 aims at the long-term integration in the Swiss scientific landscape of MARVEL’s simulation solutions for materials science making them accessible to the vast community of researchers.

This long-term commitment is strategically centred at PSI and Empa. Additionally, we will maintain our vital partnership with the Swiss Supercomputing Centre (CSCS) while embarking on a new and enduring collaboration with the Swiss Data Science Center (SDSC).

Empa, in its role, is intensifying its focus on expediting materials design while prioritizing the reproducibility of both experimental and computational research. Under the guidance of Dr. Carlo Pignedoli substantial resources are being invested in the development of tools that facilitate seamless collaboration between experimentalists and simulation experts. These tools are designed to establish high standards for conducting calculations specific to experiments and for analyzing and processing the resulting data. Notably, tools like AiiDAlab are tailored to empower experimentalists with independent access for submitting calculations and handling the automatically processed data effortlessly. Empa's commitment to this integration ensures a dynamic and robust contribution to the Swiss scientific landscape in the long term.