224 citations · 654 across the 20 of their papers we have counts for
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Assessing Parameters for Ring Polymer Molecular Dynamics Simulations at Low Temperatures: DH+H Chemical Reaction
Ivan S. Novikov, Yury V. Suleimanov, Alexander V. Shapeev
Ring polymer molecular dynamics (RPMD) is an accurate method for calculating thermal chemical reaction rates. It has recently been discovered that low-temperature calculations are…
Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe
Ivan Novikov, Blazej Grabowski, Fritz Kormann +1
We present the magnetic Moment Tensor Potentials (mMTPs), a class of machine-learning interatomic potentials, accurately reproducing both vibrational and magnetic degrees of freedo…
Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution
Bohayra Mortazavi, Evgeny P. Podryabinkin, Ivan S. Nvikovb +3
Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured…
The MLIP package: Moment Tensor Potentials with MPI and Active Learning
Ivan S. Novikov, Konstantin Gubaev, Evgeny V. Podryabinkin +1
The subject of this paper is the technology (the "how") of constructing machine-learning interatomic potentials, rather than science (the "what" and "why") of atomistic simulations…
Exploring Phononic Properties of Two-Dimensional Materials using Machine Learning Interatomic Potentials
Bohayra Mortazavi, Ivan S. Novikov, Evgeny V. Podryabinkin +4
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations o…
Parton Distribution Functions of the Charged Pion Within The xFitter Framework
Ivan Novikov, Hamed Abdolmaleki, Daniel Britzger +9
We present the first open-source analysis of parton distribution functions (PDFs) of charged pions using xFitter, an open-source QCD fit framework to facilitate PDF extraction and…