8 citations · 15 across the 20 of their papers we have counts for
5 papers · 1 filter
Accelerating global search of adsorbate molecule position using machine-learning interatomic potentials with active learning
Olga Klimanova, Nikita Rybin, Alexander Shapeev
We present an algorithm for accelerating the search of molecule's adsorption site based on global optimization of surface adsorbate geometries. Our approach uses a machine-learning…
Temperature-dependent Electronic Spectral Functions from Band-Structure Unfolding
Jingkai Quan, Min-Ye Zhang, Nikita Rybin +5
The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state phys…
Accelerating Structure Prediction of Molecular Crystals using Actively Trained Moment Tensor Potential
Nikita Rybin, Ivan S. Novikov, Alexander Shapeev
Inspired by the recent success of machine-learned interatomic potentials for crystal structure prediction of the inorganic crystals, we present a methodology that exploits Moment T…
A moment tensor potential for lattice thermal conductivity calculations of alpha and beta phases of Ga2O3
Nikita Rybin, Alexander Shapeev
Calculations of heat transport in crystalline materials have recently become mainstream, thanks to machine-learned interatomic potentials that allow for significant computational c…
Thermophysical Properties of Molten FLiNaK: a Moment Tensor Potential Approach
Rybin Nikita, Dmitrii Maksimov, Yuriy Zaikov +1
Fluoride salts demonstrate significant potential for applications in next-generation nuclear reactors, necessitating a comprehensive understanding of their thermophysical propertie…