Newsletter - February 2018

We are pleased to send you the second issue of the newsletter 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.

TODAY discover new scientific highlight and feature stories, exciting news from the MARVEL community, and book the next events! Questions? Contact us at info@nccr-marvel.ch

Recent Highlight

A machine learning algorithm can predict inexpensively the complex structure of silicon structures, and identify active (left) and inactive (right) drugs for a given target protein, using a small number of reference calculations or experiments. Credits: Michele Ceriotti, EPFL and co-authors.

MARVEL team shows how properties of amorphous aluminum oxide can be tuned by electrochemical anodizing

Research groups supported by NCCR MARVEL used a combination of experimental and theoretical methods to show that structural and dielectric properties of amorphous aluminum oxide can be tuned through electrochemical anodizing, an industrially relevant surface treatment technique.

Main components of the AiiDA infrastructure and their interactions

AiiDA manages, preserves and disseminates the simulations, data and workflows of modern computational science

Advances in high-performance computing, improvements in the computer codes behind quantum–mechanical simulations and the emergence of curated materials databases have turned high-throughput computing into an essential tool in materials discovery and design.

Follow MARVEL @nccr_marvel

Discover now!

Materials Cloud is online!

Materials Cloud is a web platform conceived to assist Materials Scientists in the life-cycle of their computational projects. It was recently released and all public sections of Materials Cloud are now available on www.materialscloud.org.

Version 18.02.0 of the Quantum Mobile Virtual Machine has just been released.
Quantum Mobile now supports running AiiDA-powered Jupyter Apps inside Quantum Mobile, just like running them on jupyter.materialscloud.org.

MARVEL Junior Seminars

MARVEL Junior Seminar — March 2018

Mar 01, 2018, from 12:15 until 13:30, EPFL, MED 0 1418

Welcome to the 14th MARVEL Junior Seminar on Thursday March 1, 2018, 12:15 pm, EPFL, room MED 0 1418. Marko Mladenovic (EPFL, LCBC) gives a presentation on 'First-principles calculations of halide perovskites' and Nicola Varini (EPFL, SCITAS) on 'Tackling performance engineering in Computational Material Science'. The seminar is facilitated by Kun-Han Lin.

Check the programme of upcoming MARVEL Junior Seminars here.

Did you miss previous MARVEL Distinguished Lectures? Check the LEARN section on materialscloud.org to watch them.

Congratulations!

HPC MaX Prize 2017 awarded to Nicolas Mounet and colleagues!

Congratulations to NCCR MARVEL's Nicolas Mounet and his colleagues on their HPC Max Prize 2017 for their research on “Novel two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds” using the AiiDA code!

Launch of the EMMC-CSA open forum

The European Materials Modelling Council Coordination and Support Action (EMMC-CSA) working group for Professional Software Deployment is excited to launch a new open forum Stack Exchange site dedicated to Software for Materials Modelling, for the European modelling community and International colleagues.

PRACE-MaX Tutorial on high-throughput computations: general methods and applications using AiiDA @CINECA

May 30, 2018, 9:00 until Jun 01, 2018, 17:00, CINECA, Italy

This tutorial is organized for 40 students, postdocs and researchers interested in applying high-throughput computations in their research and interested in learning how to use the AiiDA platform. Registration is open until April 16, 2018.

Ig Nobel Award Tour Show 2018

Mar 27, 2018, from 18:00 until 20:00, EPFL, Forum Rolex

Come and enjoy, laugh and think at the Ig Nobel Award Tour Show 2018 on Tuesday March 27 at 18:00 at EPFL, to discover how using a didgeridoo can treat obstructive sleep apnoea and snoring, to learn about some particular behavior of the mallard duck, and to find out when some people would be physically capable of running across the surface of a pond.

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 extended until 20 June 2018.