In Memoriam

Stefan Müller


We were deeply saddened by the news of Professor Stefan Müller having passed away. Stefan was a scientist, a leader, and a friend.

In a life of many achievements, Stefan made major contributions to the development and application of multi-scale modeling techniques based on density functional theory and statistical physics enabling detailed  studies of materials properties and processes over a large range of time  and length scales. One of his many accomplishments was to pursue with dedication the cluster expansion methodology, generalizing it, and making it applicable to a large variety of materials problems. In tight cooperation with Professor Gus Hart, Stefan developed the UNiversal CLuster Expansion (UNCLE) code and made the program package available,  enabling widespread application of the technique in solid state and  materials research. UNCLE will continue to be actively supported and developed by the team of experts that Stefan helped to create.

Stefan will always be remembered for his many outstanding scientific contributions, and achievements, as well as for his joyful and sociable approach to life. He will be greatly missed by his colleagues at Materials Design. We convey our condolences to his family, friends, and colleagues.


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MedeA Environment

The Most Comprehensive Atomistic Modeling and Simulation Software for Materials Science

MedeA is the leading environment for the atomistic simulation of materials. MedeA enables professional, day-to-day deployment of atomic-scale and nano-scale computations for materials engineering, materials optimization and materials discovery. In MedeA, world-class simulation engines are integrated with elaborate property prediction modules, experimental databases, structure builders and analysis tools, all in one user-friendly environment.

Trusted by thousands of users in over 600 commercial, government, and academic institutions.
Cheering Crowd

Computational material science tools have revolutionized the evaluation of neutron thermal scattering laws.  All of the new thermal scattering laws including in the new US national ENDF/B-VIII.0 nuclear data library were developed using DFT or MD simulations.  The vast majority were developed by MedeA users using VASP, PHONON, and LAMMPS.
-Michael L. Zerkle, Ph.D., Senior Advisor,
Reactor Physics Methods Development,
Naval Nuclear Laboratory
“I like MedeA, it gives me more time to think.”

-Ryoji Asahi 

Toyota Central Research and Development Laboratories, Nagoya, Japan

We are currently working with industrial partners to improve materials used in photodetectors. MedeA is ideal for what we need, as it allows me to study a wide range of material properties. The interface allows me to simulate what I want to, and the software comes with lots of built in materials which is really helpful. The MedeA support team is also excellent, in case of any problems. I highly recommend MedeA! 

-Dr Jamie Williams, Post Doctoral Research Associate, Department of Physics and Astronomy, 
University of Leicester, United Kingdom

What's New

Software Release: MedeA 3.4 - Material Control!

MedeA 3.4 includes groundbreaking Machine-Learned Potential (MLP) capabilities, including neural network-based potential models and a fully integrated MLP generator. With these capabilities, users can create highly accurate MLP descriptions of ab initio training sets for use with the LAMMPS simulati...


Materials Constitution Data in MSI Eureka – Fundamentals for Efficient R&D

Join Dr. Svitlana Iljenko, of MSI – Materials Science International Services in this webinar as she explains the necessity for critical evaluation of the often-conflicting individual constitutional data and presents the data categories of MSI Eureka available in the MedeA Environment.


WEBINAR: Ab Initio for Millions - the Power of Machine-learned Potentials

This webinar will demonstrate the ease of generating tailor-made MLPs and their application to predict materials properties of engineering value, thus showing how MedeA brings this powerful approach to your fingertips.


UGM Training: MedeA VASP and Battery Applications

In this training, batteries expert, René Windiks will show how you can apply MedeA VASP in combination with MedeA building tools to calculate voltage profiles of #electrode materials and to assess the electrical conductivity at electrode/electrolyte interfaces.


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