59 citations · 375 across the 26 of their papers we have counts for
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Adaptive fine-tuning of foundation models for crystal structure prediction: Discovery of high-pressure phases in the CaFeNi system
N. M. Chtchelkatchev, M. V. Magnitskaya, R. E. Ryltsev
The prediction of crystal structures is a key challenge in chemistry and materials science, but evolutionary crystal structure prediction (CSP) remains computationally expensive be…
Accuracy and Limitations of Machine-Learned Interatomic Potentials for Magnetic Systems: A Case Study on Fe-Cr-C
E. O. Khazieva, N. M. Chtchelkatchev, R. E. Ryltsev
Machine-learned interatomic potentials (MLIPs) have become the gold standard for atomistic simulations, yet their extension to magnetic materials remains challenging because spin f…
Local structure, thermodynamics, and melting curve of boron phosphide at high pressures by deep learning-driven ab initio simulations
N. M. Chtchelkatchev, R. E. Ryltsev, M. V. Magnitskaya +4
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high…
Deep machine learning potentials for multicomponent metallic melts: development, predictability and compositional transferability
R. E. Ryltsev, N. M. Chtchelkatchev
The use of machine learning interatomic potentials (MLIPs) in simulations of materials is a state-of-the-art approach, which allows achieving nearly \textit{ab initio} accuracy wit…
Nucleation instability in super-cooled Cu-Zr-Al glass-forming liquids
R. E. Ryltsev, B. A. Klumov, N. M. Chtchelkatchev +1
Special role in computer simulations of supercooled liquid and glasses is played by few general models representing certain classes of real glass-forming systems. Recently, it was…
Universal self-assembly of one-component three-dimensional dodecagonal quasicrystals
Roman Ryltsev, Nikolay Chtchelkatchev
Using molecular dynamics simulations, we study computational self-assembly of one-component three-dimensional dodecagonal (12-fold) quasicrystals in systems with two-length-scale p…