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about the workshop
The problem of crystal structure prediction is now being successfully solved, transforming materials science from a trial-and-error discipline into a field of rational design. This powerful in silico approach is essential for discovering new materials with desired properties and for understanding matter under extreme conditions. It is quickly becoming a fundamental tool for all computational materials scientists.

The evolutionary algorithm USPEX has been at the forefront of this revolution, leading to numerous groundbreaking discoveries. The USPEX code is recognized for its high efficiency and reliability and is freely available to academic researchers. Its user base now exceeds 10,000 scientists worldwide and continues to expand rapidly. In addition to the core evolutionary method, USPEX integrates other powerful techniques like random sampling, metadynamics, minima hopping, and particle swarm optimization, providing a comprehensive foundation in modern structure prediction.

Our annual workshop is designed to train a new generation of researchers in these vital methods. The 2025 event will be held online to ensure wide accessibility. The program will include comprehensive lectures on the fundamentals of materials science, talks on the latest breakthroughs in the field, and detailed practical tutorials led by the developers of the USPEX code.
  • Deadline:
    November 1, 2025
  • Format:
    Online
  • Working language:
    English
  • Cost of participation:
    No registration fees
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preliminary program
Moscow time, GMT+3
10:45 a.m.–11:00 a.m.
Introductory remarks
Artem R. Oganov
11:00 a.m.–12:30 p.m.
Structure prediction and computational materials discovery with USPEX
Artem R. Oganov
12:30 p.m.–1:15 p.m.
Latest features and support for machine learning forcefields
Sergey V. Lepeshkin
1:15 p.m.–2:30 p.m.
Lunch break
2:30 p.m.–3:30 p.m.
Tutorial on STMng (See The Molecule: next generation) code for visualization and advances analysis of USPEX data
Mario Valle
3:30 p.m.–4:30 p.m.
Installation of USPEX
Sergey V. Lepeshkin
3:40 p.m.–5 p.m.
Tutorial 1: Prediction of 3D crystal structures
Dmitry V. Rybkovskiy
Moscow time, GMT+3
10:45 a.m.–11:15 a.m.
What can we learn about molecules using USPEX? From basic chemistry to biochemistry
Maria Fedyaeva
11:15 a.m.–11:45 a.m.
Rediscovering organic chemistry with USPEX
Elizaveta Vaneeva
11:45 a.m.–12:15 p.m.
Prediction of molecular crystal structures, including pharmaceuticals
Zahra Momenzadeh Abardeh
12:15 p.m.–12:45 p.m.
Prediction of new high-temperature superconductors with USPEX
Maksim Grebenyuk
12:45 p.m.–1:15 p.m.
Prediction of new non-linear optical materials
Daria Barma
1:15p.m.–2:30 p.m.
Lunch break
2:30 p.m.–4 p.m.
Tutorial 2: Variable-composition crystal structure prediction
Dmitry V. Rybkovskiy
4 p.m.–5 p.m.
Tutorial 3: Multiobjective (Pareto) search for optimal materials
Zahed Allahyari
5 p.m.–6 p.m.
Tutorial 4: Prediction of the structure of molecules
Maria Fedyaeva
6 p.m.–6:30 p.m.
Questions and answers
Artem R. Oganov
workshop materials
Workshop materials will be available later.
contacts
Any questions about the Workshop can be asked via email at d.poletaev@skoltech.ru and a.kisil@skoltech.ru

Materials Discovery Laboratory
Skolkovo Institute of Science and Technology
30 Bolshoy Boulevard, Building 1
Skolkovo Innovation Center
Moscow 121205, Russia