First issue of the NCCR MARVEL industrial e-letter
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MARVEL Newsletter to Industry

November 2017

We are pleased to send you the first issue of the industrial e-letter put together by the NCCR MARVEL, the Swiss Center on Computational Design and Discovery of Novel Materials, created in May 2014 by the Swiss National Science Foundation.

With EPFL as the leading house, MARVEL is directed by Prof. Nicola Marzari and currently involves 41 principal investigators across 12 Swiss academic institutions.

MARVEL’s research program includes a range of activities in application fields such as energy harvesting and storage, CO2 capture, information & communication, small molecular compounds for pharmaceuticals or chemistry, structural alloys, etc. Our research labs also develop and implement novel theories and algorithms. Moreover, we disseminate the codes, data and workflows of the project through our AiiDA materials' informatics platform.

We are interested in developing broad industrial partnerships focused on the discovery of materials with specific properties or on new methodological approaches, over a medium- to long-term perspective. Do not hesitate to contact us for more information, and please follow us on Twitter (@nccr_marvel) to keep up to date with the latest news.

Nicola Marzari, Director of the NCCR MARVEL
Pascale Van Landuyt, Industrial Liaison & Tech Transfer Officer

Feature Story

Machine learning presents a huge opportunity to identify new materials at a reduced cost

A new machine learning-based approach to predicting the properties of materials cut the computing power needed to analyze two million crystals from more than 20 million hours on a supercomputer to an afternoon on a laptop, the cost from as much as CHF 2 million to, essentially, nothing, and identified 90 previously unknown, thermodynamically stable crystals in the process. 

Scientific Highlights

Topological differences of top-performing materials for methane storage.

New particle could form the basis of energy-saving electronics

The Weyl fermion, just discovered in the past year, moves through materials practically without resistance. Now MARVEL researchers at PSI (group of Ming Shi) and EPFL (group of Oleg Yazyev) are showing how it could be put to use in electronic components. 

Artificial intelligence helps in the discovery of new materials

With the help of artificial intelligence, MARVEL chemists from the group of Prof. Anatole von Lilienfeld at the University of Basel have computed the characteristics of about two million crystals made up of four chemical elements. The researchers were able to identify 90 previously unknown thermodynamically stable crystals that can be regarded as new materials. 

A new tool for discovering nanoporous materials

In their paper Quantifying similarity of pore-geometry in nanoporous materials, Prof. Berend Smit and his MARVEL team present a mathematical method for describing and comparing pore shape in nanoporous materials. For nanoporous materials, pore shape is as important a determinant of performance as chemical composition. However, an effective method to quantify similarity of pore geometry had been lacking so far. 

News

What is computational thinking? Watch Craig Carter’s seminar at EPFL

On November 10, 2017 Prof. W. Craig Carter from MIT, currently an invited professor at EPFL, gave a MARVEL ACCES Seminar entitled ''What is — and what isn’t — computational thinking? And, why and how should universities include it in curricula?''

More than 90% participants would recommend colleagues to attend a similar tutorial using AiiDA

The aim of the tutorial held at EPFL, Lausanne, on 29-31 May 2017 was to introduce 37 young researchers and more experienced practitioners to high-throughput computing (HTC). The programme included hands-on tutorials based on the open-source high-throughput platform AiiDA, complemented by four invited keynote talks to overview the diverse application fields of HTC.

Piz Daint in third position of the TOP500 list of most powerful computers

The 49th edition of the TOP500 list of the 500 known most powerful commercially available computer systems was released on June 19, 2017. The new number 3 supercomputer, after two Chinese systems, is the upgraded Piz Daint supercomputer installed at the Swiss National Supercomputing Centre (CSCS). It is also catching up the sixth position in the Green500 list ranking the top 500 supercomputers in the world by energy efficiency.

Save the Date!

International Workshop on Computational Design and Discovery of Novel Materials

Sep 10, 2018, 9:00 until Sep 12, 2018, 12:40, EPFL

Visit the COMDI 2018 website! The International Workshop on Computational Design and Discovery of Novel Materials, open to the international community active in the field of MARVEL, will take place on September 10-12, 2018 at the SwissTech Convention Center, Lausanne. Registration is now open.  The deadline for submitting abstracts is 30 April 2018

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