Technical Workshop: Modeling Insights: From Femto to MicroBridging Length and Time Scales with MedeA
- Katherine Hollingsworth
- 2 days ago
- 3 min read
We are pleased to announce a technical workshop led by Dr. David Reith, Dr. Leonid Kahle, and Dr. Alexander Mavromaras from Materials Design S.A.R.L.
Date: 25 February 2026
Time: 14:30 – 17:00
Venue: Main Lecture Room
Centre for the Advancement of Scholarship
Recent advances in computational materials science are increasingly driven by multiscale modeling, machine learning, and major improvements in theoretical frameworks and computational performance. Artificial intelligence plays an ever more central role in materials discovery and optimization by enabling systematic screening, accelerated exploration of configurational space, and quantitative property prediction. However, machine learning approaches rely on high‑quality, materials‑specific datasets that are often sparse, expensive, and time‑consuming to generate, making physics‑informed, first‑principles data essential for robust model development.
This technical session presents a practical, end‑to‑end multiscale modeling workflow in MedeA, demonstrating how density functional theory (DFT) calculations can be seamlessly integrated with machine‑learned interatomic potentials to extend simulations to larger length and time scales. Emphasis is placed on the use of VASP Machine‑Learned Force Fields (MLFF), the Universal Cluster Expansion for crystallites and the MedeA Machine Learned Potential Generator framework for efficient potential generation, validation, and deployment.
Participants will learn how DFT‑quality accuracy can be systematically transferred to large‑scale atomistic simulations using LAMMPS, enabling molecular dynamics simulations well beyond the limits of direct electronic‑structure methods. The session further introduces mesoscale and microstructure modeling capabilities within MedeA, including phase‑field simulations, illustrating how atomistic insights and ML‑derived parameters can inform microstructural evolution at the micrometer scale.
Throughout the session, MedeA’s integrated workflows, builders, analysis tools, and automation features are highlighted to demonstrate how complex multiscale studies can be executed efficiently, reproducibly, and with minimal manual overhead. By the end of the session, attendees will have a clear understanding of how MedeA enables scalable multiscale modeling—from femtoseconds to seconds or days and from electrons to microstructures—within a unified simulation environment.
Keywords: Multiscale materials modeling, Density functional theory (DFT), Machine‑learned interatomic potentials, VASP machine‑learned force fields, Universal Cluster Expansion, Molecular dynamics (LAMMPS), Phase‑field modeling, Microstructure evolution, Materials informatics, Physics‑informed machine learning.
Materials Design is the leading atomistic simulation software and services company for materials. We help customers across diverse industries design new materials, predict their properties, and generate value through innovation.
Leonid specializes in computational materials science and machine-learning-driven modeling, with a focus on multiscale simulations and data-driven approaches. He works closely with industrial customers to develop machine-learning workflows for predicting material properties. Prior to joining Materials Design, he was a Research Scientist at IBM Research Zurich, focusing on uncertainty quantification in machine-learning methods. He holds a PhD in Materials Science from EPFL, Switzerland.
Dr. David Reith Senior Software Engineer, Materials Design SARLDavid is a senior developer at Materials Design. Drawing on his extensive experience as an application and research scientist. David earned his PhD at the University of Vienna, where he worked with Prof. Raimund Podloucky and Prof. Stefan Müller on the vibrational properties and configurational entropies of materials, using cluster expansion and ab initio calculations. His academic background and expertise are rooted in the development and application of ab initio-based simulation techniques for materials science.
Alexander holds a PhD in theoretical physics from the University of Darmstadt, Germany.
Since joining Materials Design in 2000, he has contributed across software development, scientific training, presales, and collaborative projects, and served on the Board of Directors of Materials Design Inc. from 2004–2011. His earlier academic and professional work includes postdoctoral positions in Bordeaux and Le Mans and software development at the Fraunhofer Institute for Computer Graphics Research, Darmstadt, Germany.
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