École Polytechnique Fédérale de Lausanne

The National Centre of Competence in Research MARVEL for Computational Design and Discovery of Novel Materials was created by the Swiss National Science Foundation in May 2014, and it is based at EPFL (Lausanne, Switzerland). MARVEL targets 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, and the application of big-data concepts to computational materials science. The search is focused on 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.

We have been at the forefront of the effort of discovering and characterizing novel 2-dimensional materials. We first identified in 2018, with high-throughput computational searches based on experimental databases of materials, more than 1800 stoichiometric inorganic compounds that could be exfoliated into novel 2D monolayers. This search has now expanded, and has overall found more more than 3000 compounds that are easily or potentially exfoliable. These are disseminated through our Materials Cloud platform (https://mc2d.materialscloud.org/).

Our goal is to identify and characterize with electronic-structure simulations the most promising materials in our portfolio, fitting the goals of 2D-PRINTABLE.