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.
Latest News
Updates, publications, and group activities.
NAWA Ulam Grant Awarded
We are delighted to announce that Prof. Bikash Patra has been awarded the prestigious NAWA Ulam grant, receiving 280,000 PLN in funding. This grant will support his upcoming work at Ensemble3, further strengthening our collaborative research network in advanced materials science.
Welcome Dr. Andrés Felipe Usuga
We warmly welcome Dr. Andrés Felipe Usuga, who joined Ensemble3 (Poland) in November 2025 as a Postdoctoral Researcher in the Inverse Materials Design group. He obtained his PhD from the Autonomous University of Barcelona, Spain, in 2025. His work focuses on the atomic-scale description of hard carbon materials for Na-ion batteries.
Breaking diffusion limit in ester-flame-proof Na-ion electrolytes
This work introduces a novel electrolyte design strategy using solvent coordination chemistry. By overcoming traditional diffusion limits in ester-based flame-retardant electrolytes, we demonstrate significantly improved safety and kinetic performance for Sodium-ion batteries.
View Paper (doi: 10.1002/anie.202512950)Pushing slope- to plateau-type behavior in hard carbon for sodium-ion batteries
We report a significant breakthrough in anode materials for Sodium-ion batteries. By inducing precise local structural rearrangements in hard carbon, we successfully shifted the electrochemical behavior from slope-dominated to plateau-dominated, substantially enhancing energy density and cycle stability.
View Publication (doi: 10.1039/D5EE00104H)Open Postdoctoral Position
We are actively seeking a talented and motivated Postdoctoral Researcher to join the Inverse Materials Design group. If you are passionate about solid-state physics, DFT, and pushing the boundaries of computational materials discovery, we invite you to apply and work with us on cutting-edge research projects.
Contact Dr. Malyi to Apply