1.6k citations · 6.4k across the 65 of their papers we have counts for
27 papers · 1 filter
Towards superior van der Waals density functionals for molecular crystals
Dmitry V. Fedorov, Nikita E. Rybin, Mikhail A. Averyanov +3
Ubiquitous van der Waals (vdW) interactions play a subtle yet crucial role in determining the precise atomic arrangements in solids, particularly in molecular crystals where these…
Actively-trained magnetic Moment Tensor Potentials for mechanical, dynamical, and thermal properties of paramagnetic CrN
Alexey S. Kotykhov, Max Hodapp, Christian Tantardini +4
We present a protocol for automated fitting of magnetic Moment Tensor Potential explicitly including magnetic moments in its functional form. For the fitting of this potential we u…
Fitting to magnetic forces improves the reliability of magnetic Moment Tensor Potentials
Alexey S. Kotykhov, Konstantin Gubaev, Vadim Sotskov +4
We developed a method for fitting machine-learning interatomic potentials with magnetic degrees of freedom, namely, magnetic Moment Tensor Potentials (mMTP). The main feature of ou…
Mechanical properties of single and polycrystalline solids from machine learning
Faridun N. Jalolov, Evgeny V. Podryabinkin, Artem R. Oganov +2
Calculations of elastic and mechanical characteristics of non-crystalline solids are challenging due to high computation cost of methods and low accuracy of empirical…
A machine learning potential-based generative algorithm for on-lattice crystal structure prediction
Vadim Sotskov, Alexander V. Shapeev, Evgeny V. Podryabinkin
We propose a method for crystal structure prediction based on a new structure generation algorithm and on-lattice machine learning interatomic potentials. Our algorithm generates t…
Accurate melting point prediction through autonomous physics-informed learning
Olga Klimanova, Timofei Miryashkin, Alexander Shapeev
We present an algorithm for computing melting points by autonomously learning from coexistence simulations in the NPT ensemble. Given the interatomic interaction model, the method…