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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

Machine Learning and Molecular Dynamics

This webinar will show how modern machine learning techniques, working in a synergetic way with molecular dynamics simulation, offer a way of overcoming these problems to bridge the gap between simulation and real life experiments.


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.


Post-DFT Accuracy for Finite Temperature Properties Using Incremental Machine Learning

In this talk, Georg Kresse shows that training on the fly leads to highly accurate machine-learned force fields (MLFF) that meet the challenges of predicting properties at finite temperatures with an accuracy close to the original first-principles methods. Our machine learning approach is based on Bayesian inference...


Webinar: Materials for Quantum Computing:
An Interview with Prof. Chris Van de Walle

Quantum computing is heralding a paradigm change in information and simulation technology. Perhaps more than ever before, the practical realization of this fascinating opportunity hinges on the control of materials properties at the atomic level. As a leading expert in this field, Prof. Van de Walle will provide answers to key questions concerning the actual status of this technology, the current materials, the obstacles and challenges, and the perspectives for the discovery and optimization of novel materials...


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