August 19, 2021
Common workflows for computing material properties using different quantum engines
The prediction of material properties based on density-functional theory has become routinely...
August 13, 2021
Atomic-scale defects restricting structural superlubricity: Ab initio study study on the example of the twisted graphene bilayer
The potential energy surface (PES) of interlayer interaction of twisted bilayer graphene with...
August 12, 2021
OPTIMADE API enables seamless access and interoperability across materials databases
Read more on this new MaX paper here https://nccr-marvel.ch/highlights/2021-07-optimade
August 12, 2021
OPTIMADE, an API for exchanging materials data
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal...
August 11, 2021
MaX paper on Shear and breathing modes of layered materials
Low-frequency vibrations in layered materials involve rigid motions of the layers relative to each...
August 9, 2021
Shear and Breathing Modes of Layered Materials
Layered materials (LMs), such as graphite, hexagonal boron nitride, and transition-metal...
August 3, 2021
Invariance principles in the theory and computation of transport coefficients
F. Grasselli and S. Baroni
August 3, 2021
Invariance principles in the theory and computation of transport coefficients
In this work, the authors elaborate on two recently discovered invariance principles, according to...
July 19, 2021
MaX codes: webinars, links, facts and figures - Booklet
Last year MaX Centre of Excellence organized a series of 7 webinars on the flagship codes (Quantum...
July 9, 2021
Data
M A X offers a materials informatics ecosystem for automated high-throughput calculations and the automatic storage of data in graph databases which is based on AiiDA as the working environment and on the Materials Cloud as the cloud simulation and web dissemination and sharing platform.
July 9, 2021
FAQs
List of pages of FAQs related to the MaX flagship codes and to the HPC facilities in the MaX consortium
July 9, 2021
Services to the Industry
MaX develops personalised consultancy to industries for specific and targeted needs. Discover how!
June 11, 2021
Compact atomic descriptors enable accurate predictions via linear models
C. Zeni, K. Rossi, A. Glielmo, and S. de Gironcoli