59 citations · 375 across the 26 of their papers we have counts for
24 papers
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…
Ground-state structure, orbital ordering and metal-insulator transition in double-perovskite PrBaMn2O6
Sergey V. Streltsov, R. E. Ryltsev, N. M. Chtchelkatchev
In recent years, A-site ordered half-doped double-perovskite manganites (R=rare earth) have attracted much attention due to their remarkable physical properties an…
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…
Structure of the simple harmonic-repulsive system in liquid and glassy states studied by the triple correlation function
V. A. Levashov, R. E. Ryltsev, N. M. Chtchelkatchev
An efficient description of the structures of liquids and, in particular, the structural changes that happen with liquids on supercooling remains to be a challenge. The systems com…