22nd online USPEX workshop
(22nd Lyakhov school)
Structure prediction and materials discovery with the USPEX code
November 26-27, 2024
Online
Registration for the workshop is now closed
about the workshop
Crystal structure prediction has long remained a major unsolved problem in physical sciences. A number of approaches have been formulated over years. Crystal structure prediction is a powerful tool for designing new materials “in silico”, thus replacing the traditional Edisonian trial-and-error approach with design by artificial intelligence. It is also a major instrument for discovering new phenomena at extreme conditions. Crystal structure prediction should thus be an everyday tool at the hands of nearly every computational materials scientist.

A major advance in this field happened with the development of the evolutionary algorithm USPEX for crystal structure prediction, which has led to a number of important discoveries. This proved to be a very efficient and reliable method, and the USPEX code, based on it and freely distributed to academic scientists, is currently used by over 10000 researchers worldwide and this number grows rapidly. We should note that in addition to the evolutionary structure prediction, USPEX code features many other techniques (random sampling, metadynamics, minima hopping, particle swarm optimization) and familiarity with this code will give solid background in many structure prediction techniques. Through a regular series of such pedagogical events we want to train a new generation of materials scientists.

This year our traditional workshop will be held in online format. The comprehensive lectures on the theoretical foundations of materials science and reports of the bleeding edge discoveries in our field will be followed by detailed tutorials from the developers of the USPEX code.
Deadline:
Registration is closed
Format:
Online
Working language:
English
Cost of participation:
Free
program
Moscow time, GMT+3
10 a.m.–11:30 a.m.
Introduction to USPEX
Artem R. Oganov
11:30 a.m.–12:00 p.m.
Visualizing USPEX results with STMng package
Mario Valle
12:00 p.m.–12:30 p.m.
Python version of USPEX: present state and future
Sergey V. Lepeshkin
12:30p.m.–2 p.m.
Lunch break
2 p.m.–2:40 p.m.
Variable-composition structure prediction for solids
Artem R. Oganov
Hands-on Tutorials
2:40 p.m.–3:40 p.m.
Installing USPEX
Zahed Allahyari
3:40 p.m.–5 p.m.
Fixed-composition structure prediction
Alexey Maltsev
5 p.m.–6 p.m.
Variable-composition structure prediction
Alexey Maltsev
Moscow time, GMT+3
10 a.m.–10:40 a.m.
Variable-composition structure prediction for molecules
Elizaveta Vaneeva
10:40 a.m.–11:40 p.m.
Multiobjective optimization
Zahed Allahyari
11:40 a.m.–12:30 p.m.
Finite-temperature structure prediction in USPEX: T-USPEX and SSCHA
Daniil Poletaev
12:30p.m.–2 p.m.
Lunch break
2 p.m.–2:40 p.m.
Molecular crystals
Viktor Valmispild
Hands-on Tutorials
2:40 p.m.–4 p.m.
Predicting likely molecules with USPEX
Maria Fedyaeva
4 p.m.–5 p.m.
Tutorial for molecular crystals
Viktor Valmispild and Zahra Momenzadeh
5 p.m.–5:30 p.m.
Questions and answers
Artem R. Oganov
workshop materials
Workshop materials can be downloaded from any of the three links:
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