European Centres of Excellence

NOMAD, led by Matthias Scheffler
The Novel Materials Discovery (NOMAD) Laboratory develops a Materials Encyclopedia and Big-Data Analytics and Advanced Graphics Tools for materials science and engineering. Eight complementary computational materials science groups and four high-performance computing centers form the synergetic core of this Centre of Excellence.

  MaX, led by Elisa Molinari
MaX (Materials design at the Exascale) works at the frontiers of the current and future High Performance Computing (HPC) technologies, to enable the best use and evolution of HPC for materials research and innovation. The Center enables the exascale transition in the materials domain, by developing advanced programming models, novel algorithms, domain-specific libraries, in-memory data management, software/hardware co-design and technology-transfer actions.
  E-CAM, led by Luke Drury
A European HPC Center of Excellence that supports Software, Training and Consultancy in Simulation and Modeling




BiGmax, led by Matthias Scheffler and Peter Benner
BigMax, a Max Planck Research Network, aims to enable full exploitation of already available and ever-growing big data of materials. This exploitation requires new and dedicated technology based on approaches in statistical and machine learning, compressed sensing, and other recent technologies from mathematics, computer science, statistics and information technology. Extension of the NOMAD Encyclopedia will be a task of the network - learn more here.


  MARVEL, led by Nicola Marzari
NCCR MARVEL is a new center on Computational Design and Discovery of Novel Materials, whose goal is the accelerated design and discovery of novel materials, via a materials’ informatics platform of database-driven high-throughput quantum simulations.


United States Centers, funded by DOE-BES


MICCoM, led by Giulia Galli
MICCoM - headquartered at Argonne National Laboratory - develops predictive computational tools to design synthetic materials from specific building blocks while incorporating consideration of efficient assembly routes into the design process. The Center's mission is to develop and disseminate interoperable open source software, data and validation procedures, enabling the community to simulate and predict properties of functional materials for energy conversion processes. Emphasis is on interfaces, the transport across them, and the manipulation of matter under conditions far from equilibrium.


Brookhaven Center, led by Gabi Kotliar
A new Center for Computational Design of Functional Strongly Correlated Materials and Theoretical Spectroscopy dedicated to develop next-generation methods and software to accurately describe electronic properties in complex strongly correlated materials, as well as a companion database to predict targeted properties with energy-related application to thermoelectric materials.

  MAGICS, led by Priya Vashishta
This Center intends to develop open-source software and carry out experiments in partnership with labs at Stanford University and the University of California, Berkeley. The open-source software, materials simulation and experimental data generated by the center will be distributed to the science community.



  CMI2, led by Kiyoyuki Terakura
The Center for Materials research by Information Integration of NIMS (CMI2) aims at constructing open-innovation hub, where more extensive business firms can participate in the new scientific activities. Specific challenges are focused into development of new materials for batteries, magnets, and thermal control materials, and the achievements will be worked toward practical use in the society.


International Major Computational Materials Projects


The Materials Project, led by Kristin Persson and Gerd Ceder
The Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials.


The ETSF in France, led by Lucia Reining
The Theoretical Spectroscopy Group at the Laboratoire des Solides Irradiés develops fundamental condensed matter theory in close contact with experiment and applications. The theoretical framework covers static and time-dependent Density Functional Theory, and Many-Body Perturbation Theory.


ICAMS in Germany, led by Ingo Steinbach and Alexander Hartmaier
The Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) focuses on the development and application of a new generation of simulation tools for multi-scale materials modelling with the aim of reducing development cost and time for new materials.


CCS in Spain, led by Vicente Martín Ayuso
Some of the challenges the Center for Computational Simulation (CCS) is currently working on are fluid dynamics, big data analytics, neuronal lattices simulation, molecular dynamics, energy efficiency models, and quantum information and computing.

IMDC in Australia, led by Sean Smith
The Integrated Materials Design Centre (IMDC) drives high performance computational materials modelling in an integrated discovery and design process, working hand-in-glove with major areas of strength in materials synthesis, characterization and testing


CCMS in India, led by Balasubramanian Sundaram
The Centre for Computational Materials Science (CCMS) was established in April 2006. It is supported by the Department of Science and Technology, through its Nano Science and Technology Initiative.


IKST in Korea, led by Seung Cheol Lee
The main objective of IKST (Indo-Korean Science & Technology Center) is to strengthen collaboration between Indian and Korean scientists by leveraging complementary strengths and expertise of the two countries in the field of Computational Material Science.


CD-FMat in Japan, led by Yoshihiro Asai
The Research Center for Computational Design of Advanced Functional Materials (CD-FMat) at the National Institute of Advanced Industrial Science and Technology (AIST) has been created in 2015 to develop new computational methods to elucidate the often conflicting properties of functional materials and devices, and work to make these computational methods more large-scale and coarse-grained.


CCMS in Japan, led by Momoji Kubo
The Center for Computational Materials Science (CCMS) at Tohoku University is dedicated to supercomputing system for materials design.

  CSRC in China, led by Hai-Qing Lin
The Beijing Computational Science Research Center (CSRC) is conducting computational science research in diverse areas including condensed matter physics, functional and Green energy materials, quantum optics and information, material sciences and mechanics, complex systems in biology and active matters, applied mathematics, and algorithm developments.