The NCCR MARVEL is a new centre on Computational Design and Discovery of Novel Materials [1, 2, 3], that has been created by the Swiss National Science Foundation in May 2014.

EPFL acts as the leading house, and it is directed by Nicola Marzari, but it involves 41 principal investigators across 12 Swiss Institutions

Group photo made at the 2017 Review and Retreat that gathers all the MARVEL members.

The MARVEL members at the 2017 Review and Retreat

The goal of MARVEL is the accelerated design and discovery of novel materials, via a materials’ informatics platform of database-driven high-throughput quantum simulations, powered by

  • advanced electronic-structure capabilities, for predictive accuracy
  • innovative sampling methods to explore configuration/composition space
  • application of big-data concepts to computational materials science

The search is targeted to materials for energy harvesting, storage, and conversion, materials for information-and-communication technologies, and organic crystals/pharmaceuticals.

Codes, data and workflows of the project are disseminated through the Materials Cloud platform and the Quantum Mobile virtual machine , both powered by the materials' informatics framework AiiDA.

[1] Materials' revolution: Computational Design and Discovery of Novel Materials

[2] La révolution des matériaux: conception et découverte de nouveaux matériaux par la simulation

[3] Materialrevolution: Computerbasierte Entwicklung und Entdeckung neuer Materialien