ICAMS Members
Dr. Yury Lysogorskiy
Research Group LeaderGroup: Data-Driven Methods for Atomistic Simulations
Department of Atomistic Modelling and SimulationRuhr-Universität Bochum
ICFW 02-719
Universitätsstr. 150
44801 Bochum
Tel. +49 234 32 29300
Email: Yury Lysogorskiy
Research Interests:
data-driven methods (machine learning
high-throughput calculations and data management
density functional theory
atomistic modeling and simulations
- BOPfox
Analytical bond-order potential and tight binding program
http://bopfox.de/ - PACE
Performant implementation of Atomic Cluster Expansion in LAMMPS
https://docs.lammps.org/pair_pace.html - pacemaker
Tool for fitting of nonlinear Atomic Cluster Expansion (ACE)
https://github.com/ICAMS/python-ace
- A. Bochkarev, Y. Lysogorskiy, S. Menon, M. Qamar et al.
Efficient parametrization of the atomic cluster expansion, Phys. Rev. Materials, 6, 013804, (2022)
- S. Menon, Y. Lysogorskiy, J. Rogal, R. Drautz.
Automated free-energy calculation from atomistic simulations, Phys. Rev. Materials, American Physical Society,, 5, 103801, (2021)
- A. Ferrari, Y. Lysogorskiy, R. Drautz.
Design of refractory compositionally complex alloys with optimal mechanical properties, Physical Review Materials, 5, 063606, (2021)
- Y. Lysogorskiy, C. van der Oord, A. Bochkarev, S. Menon et al.
Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon, npj Computational Materials, 7, 97, (2021)
- S. Starikov, D. Smirnova, T. Pradhan, Y. Lysogorskiy et al.
Angular-dependent interatomic potential for large-scale atomistic simulation of iron: development and comprehensive comparison with existing interatomic models, Physical Review Materials, 5, 063607, (2021)
- P. Maffettone, L. Banko, P. Cui, Y. Lysogorskiy et al.
Crystallography companion agent for high-throughput materials discovery, Nature Computational Science, 1, 290-297, (2021)
- S. Starikov, I. Gordeev, Y. Lysogorskiy, L. Kolotova et al.
Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems, Computational Materials Science, 184, 109891, (2020)
- L. Banko, Y. Lysogorskiy, D. Grochla, D. Naujoks et al.
Predicting structure zone diagrams for thin film synthesis by generative machine learning, Communications Materials, 1, 15, (2020)
- A. Ferrari, M. F. Schröder, Y. Lysogorskiy, J. Rogal et al.
Phase transitions in titanium with an analytic bond-order potential, Modelling and Simulation in Materials Science and Engineering, 27, 085008, (2019)
- C. Sutton, L. M. Ghiringhelli, T. Yamamoto, Y. Lysogorskiy et al.
Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition, npj Computational Materials, 5, 111, (2019)
- J. Janssen, S. Surendralal, Y. Lysogorskiy, M. Todorova et al.
Pyiron: an integrated development environment for computational materials science, Computational Materials Science, 163, 24-36, (2019)
- A. Ferrari, P. Kadletz, T. Chakraborty, K.-Y. Liao et al.
Reconciling experimental and theoretical data in the structural analysis of Ti-Ta shape memory alloys, Shape Memory and Superelasticity, 5, 6-15, (2019)
- T. Hammerschmidt, B. Seiser, M. Ford, A. N. C. Ladines et al.
BOPfox program for tight-binding and analytic bond-order potential calculations, Computer Physics Communications, 235, 221-233, (2019)
- Y. Lysogorskiy, T. Hammerschmidt, J. Janssen, J. Neugebauer et al.
Transferability of interatomic potentials for molybdenum and silicon, Modelling and Simulation in Materials Science and Engineering, 27, 025007, (2019)
- A. G. Kiiamov, Y. Lysogorskiy, F. G. Vagizov, L. R. Tagirov et al.
Vibrational properties and magnetic specific heat of the covalent chain antiferromagnet RbFeSe2, Physical Review B, 98, 214411, (2018)
- I. Piyanzina, T. Kopp, Y. Lysogorskiy, D. Tayurskii et al.
Electronic properties of LaAlO3/SrTiO3 n-type interfaces: A GGA+U study, Journal of Physics: Condensed Matter, 29, 095501, (2017)
- A. Kiiamov, Y. Lysogorskiy, F. Vagizov, L. Tagirov et al.
Mössbauer spectroscopy evidence of intrinsic non‐stoichiometry in iron telluride single crystals, Annalen der Physik, 529, 1600241, (2016)
- Y. Lysogorskiy, S. Krivenko, I. Mukhamedshin, O. Nedopekin et al.
Origin of electron disproportionation in metallic sodium cobaltates, Physical Review B, 94, 205138, (2016)
- Y. Lysogorskiy, R. Aminova, D. Tayurskii.
Initial steps in reactions of aquathermolysis of cyclohexyl phenyl sulfide by means of ab initio calculations, Computational and Theoretical Chemistry, 1078, 138-145, (2016)
- I. Piyanzina, Y. Lysogorskiy, I. Varlamova, A. Kiiamov et al.
Analysis of Electronic and Structural Properties of Surfaces and Interfaces Based on LaAlO3 and SrTiO3, Journal of Low Temperature Physics, 29, 095501, (2016)
- N. Beysengolov, D. Rees, Y. Lysogorskiy, N. Galiullin et al.
Structural Transitions in a Quasi-1D Wigner Solid on Liquid Helium, Journal of Low Temperature Physics, 182, 28, (2015)
- Y. Lysogorskiy, R. Eremina, T. Gavrilova, O. Nedopekin et al.
Vibrational and magnetic properties of crystalline CuTe2O5, JETP Letters, 100, 652, (2015)
- P. Esquinazi, T. Heikkila, Y. Lysogorskiy, D. Tayurskii et al.
On the superconductivity of graphite interfaces, JETP Letters, 100, 336, (2014)
- Y. Lysogorskiy, D. Tayurskii.
Density functional theory simulation of liquid helium-4 in aerogel, JETP Letters, 98, 209, (2013)
- 15.01.2020Data-driven approach: current research activities and methodsYury Lysogorskiy
Westfälische Wilhelms-Universität Münster, Münster, Germany
- 12.12.2019Data management for atomistic simulations: design and case studiesYury Lysogorskiy, Thomas Hammerschmidt, Matous Mrovec, Ralf Drautz
Materials Research Meeting 2019, Yokohama, Japan
- 09.12.2019Data management for atomistic simulations: design and case studiesYury Lysogorskiy, Thomas Hammerschmidt, Matous Mrovec, Ralf Drautz
Materials Integration International Workshop, National Institute for Materials Science, Tsukuba, Japan
- 31.10.2019Data-driven approach for the validation of interatomic potentialsYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Department of Aerospace Engineering Mechanics, University of Minnesota, Minneapolis, USA
- 28.10.2019Data-driven approach for the validation of interatomic potentialsYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Thermodynamics and Kinetics Group, NIST, Gaithersburg, USA
- 20.09.2019Applied machine learning in materials science: overview and case studiesYury Lysogorskiy
Advanced Functional Materials Laboratory, Linköping University, Sweden
- 09.09.2019Ab initio simulation of finite temperature phase stabilities: concepts and applicationTilmann Hickel, Jan Janßen, Halil Ibrahim Sözen, Fritz Körmann, Jörg Neugebauer, Yury Lysogorskiy, Ralf Drautz
HetSys Launch Event, Warwick, UK
- 04.04.2019High-throughput optimization of finite temperature phase stabilities: concepts and applicationTilmann Hickel, Jan Janßen, Halil Ibrahim Sözen, Fritz Körmann, Sudarsan Surendralal, Mira Todorova, Yury Lysogorskiy, Ralf Drautz, Jörg Neugebauer
DPG Frühjahrstagung der Sektion Kondensierte Materie, Regensburg, Germany
- 26.09.2018Locally approximated electronic structure based descriptors for predicting materials propertiesYury Lysogorskiy
A hands-on course on tools for novel-materials discovery, Lausanne, Switzerland
- 11.07.2018Prediction of structural stability with structure mapsThomas Hammerschmidt, Bernhard Seiser, Arthur Bialon, Jörg Koßmann, Jan Jenke, Aparna Puchakayala Appaiah Subramanyam, Yury Lysogorskiy, David G. Pettifor CBE FRS, Ralf Drautz
David Pettifor Scientific Symposium, Oxford, UK
- 04.07.2018Parameterisation and transferability of analytic bond-order potentialsThomas Hammerschmidt, Miroslav Čák, Jan Jenke, Alvin Noe Collado Ladines, Yury Lysogorskiy, Aparna Puchakayala Appaiah Subramanyam, Ning Wang, Ralf Drautz
Modern Approaches to Coupling Scales In Materials Simulations Workshop, Lenggries, Germany
- 28.10.2022Atomic cluster expansion for quantum-accurate simulations for carbonMinaam Qamar, Matous Mrovec, Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
5th Young Material Researcher’s day, Bochum, Germany
- 07.09.2022Atomic cluster expansion for the Ag-Pd systemYanyan Liang, Matous Mrovec, Yury Lysogorskiy, Ralf Drautz
DPG Meeting, Regensburg, Germany
- 07.09.2022Atomic cluster expansion: a universal machine learning potential for magnesiumEslam Ibrahim, Yury Lysogorskiy, Matous Mrovec, Ralf Drautz
DPG Meeting, Regensburg, Germany
- 06.09.2022Transferable atomic cluster expansion potential for carbonMinaam Qamar, Matous Mrovec, Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
DPG Meeting, Regensburg, Germany
- 02.06.2022Modelling nano-scale carbon materials with quantum accuracyMinaam Qamar, Matous Mrovec, Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
SurMat Retreat, Akademie Biggesee, Attendorn, Germany
- 23.03.2022Parametrization of atomic cluster expansion potential for carbonMinaam Qamar, Matous Mrovec, Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
International ACE Seminar, online
- 13.09.2021Investigation of tungsten plasticity using atomic cluster expansionAntoine André Maroun Kraych, Anton Bochkarev, Yury Lysogorskiy, Matous Mrovec, Ralf Drautz
Euromat 2021, Graz, Austria, online
- 06.08.2020The platform for the interatomic potentials validationYury Lysogorskiy
NIST Atomistic Simulations for Industrial Needs Workshop, Gaithersburg, USA
- 10.06.2020Data management for interatomic potentials validation and developmentYury Lysogorskiy, Thomas Hammerschmidt, Matous Mrovec, Ralf Drautz
Open Databases Integration for Materials Design, online event
- 31.01.2020Predicting structural stability with data mining and machine learningThomas Hammerschmidt, Aparna Puchakayala Appaiah Subramanyam, Jan Jenke, Arthur Bialon, Alvin Noe Collado Ladines, Jörg Koßmann, Yury Lysogorskiy, Ralf Drautz
Superalloy Data Science, Ruhr-Universität Bochum, Germany
- 16.09.2019Data-guided approach for multi-principal element alloys discoveryYury Lysogorskiy, Alberto Ferrari, Ralf Drautz
Theory of Complex Disorder in Materials, Linkoping, Sweden
- 21.05.2019Data-driven approach for the validation of interatomic potentialsYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
ICAMS Advanced Discussions, Bochum, Germany
- 03.04.2019Parametrization of a bond-order potential for TiAlberto Ferrari, Malte Fritz Schröder, Yury Lysogorskiy, Jutta Rogal, Matous Mrovec, Ralf Drautz
DPG Spring Meeting, Regensburg, Germany
- 01.04.2019Validation and transferability of interatomic potentialsYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
DPG Spring Meeting, Regensburg, Germany
- 25.03.2019Data-driven methods for multi-principal element alloys discoveryYury Lysogorskiy, Alberto Ferrari, Ralf Drautz
General Meeting of DFG Priority Programme Compositionally Complex Alloys – High Entropy Alloys, KIT, Karlsruhe, Germany
- 01.03.2019Data management and high-throughput workflows for atomistic simulationsYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Multiscale Materials Simulation and Materials Integration, Bochum, Germany
- 12.11.2018Data-driven methods in materials modelingYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
2nd Materials Chain International Conference 2018, Bochum, Germany
- 18.09.2018Using Hamiltonian Monte Carlo and machine learning to speed up sampling: Application to classical spin systemsNing Wang, Yury Lysogorskiy, Thomas Hammerschmidt, Jutta Rogal, Ralf Drautz
Autumn School on Correlated Electrons DMFT: From Infinite Dimensions to Real Materials, Jülich, Germany
- 27.06.2018Atomistic modelling of the structure and functional properties of technological materialsThomas Hammerschmidt, Miroslav Čák, Jan Jenke, Alvin Noe Collado Ladines, Yury Lysogorskiy, Aparna Puchakayala Appaiah Subramanyam, Ning Wang, Ralf Drautz
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
- 25.06.2018Construction of structure and chemistry descriptors for machine-learning material propertiesJan Jenke, Aparna Puchakayala Appaiah Subramanyam, Yury Lysogorskiy, Ning Wang, Thomas Hammerschmidt, Ralf Drautz
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
- 25.06.2018Data-driven assessment of the transferability of effective interatomic potentialsYury Lysogorskiy, Ralf Drautz
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
- 06.06.2018Combining high-throughput calculations and data-driven approach for models evaluationYury Lysogorskiy
RUB-MISIS Workshop, Moscow, Russia
- 15.03.2018Data-driven assessment of the transferability of effective interatomic potentialsYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
DPG Spring Meeting, Berlin, Germany
- 04.09.2017Materials data infrastructure for potential validation and data analysisYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
CM-ICAMS Workshop, Ebernburg, Germany
- 21.03.2017Comparing interatomic potentials for Si and MoYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
DPG Spring Meeting, Dresden, Germany
Professional Experience
Since 2018
Research Group Leader, ICAMS, Ruhr University Bochum,Germany
2017 – 2018
Postdoctoral Research Assistant, ICAMS, Ruhr-Universität Bochum, Germany
2014 - 2016
Postdoctoral Research Assistant, Institute of Physics, Kazan Federal University, Russia
Education
2014, Ph.D. in Physics, Kazan Federal University, Russia
2011, M.Sc. in Physics, Kazan Federal University, Russia
2011, M.Eng, Materials Engineering, ISMANS, Le Mans, France
