Designing the Future of Solid-State Materials
We specialize in inverse materials design, combining solid-state physics and first-principles calculations to discover new functionalities at the atomic scale while reducing reliance on trial and error.
Our Scientific Vision
Our mission is to delve into the intricate world of solid-state materials, to understand their underlying mechanisms, and to master the design of these complex structures.
Over more than a decade we have developed methodology to identify which configurations warrant synthesis for desired properties or functionalities, significantly reducing the reliance on trial-and-error approaches.
Atomic Scale
Intricate comprehension of material properties at the atomic level.
Inverse Design
Relating properties to elemental quantities and configurations.
Data-Driven Methodology
Research Focus
We bridge the gap between theoretical physics and material synthesis.
First-Principles Calculations
Advanced DFT techniques to obtain a deep understanding of material properties at the atomic scale, building robust physical insight.
Inverse Materials Design
Starting from the desired functionality and working backwards to find atomic configurations that realise it.
Code and Tool Development
Custom Python workflows and models designed to capture challenging processes beyond standard tools.
Dr. Oleksandr Malyi
Leading the Inverse Materials Design group, Dr. Malyi focuses on understanding the deep physics of materials to steer experimental research. His work combines rigorous theoretical physics with practical computational approaches to push the boundaries of material science.