Analysis of Boundary Conditions for Crystal Defect Atomistic Simulations von Ehrlacher, V., Ortner, C., Shapeev, A. V.

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Moment tensor potentials as a promising tool to study diffusion processes von Novoselov, I.I., Yanilkin, A.V., Shapeev, A.V., Podryabinkin, E.V.

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Lattice dynamics simulation using machine learning interatomic potentials von Ladygin, V.V., Korotaev, P.Yu, Yanilkin, A.V., Shapeev, A.V.

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Automated calculation of thermal rate coefficients using ring polymer molecular dynamics and machine-learning interatomic potentials with active learning von Novikov, I S, Suleimanov, Y V, Shapeev, A V

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Sublattice formation in CoCrFeNi high-entropy alloy von Meshkov, E.A., Novoselov, I.I., Shapeev, A.V., Yanilkin, A.V.

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Equivariant tensor network potentials von Hodapp, M, Shapeev, A

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In operando active learning of interatomic interaction during large-scale simulations von Hodapp, M, Shapeev, A

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AI-accelerated materials informatics method for the discovery of ductile alloys von Novikov, I., Kovalyova, O., Shapeev, A., Hodapp, M.

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Accurate representation of formation energies of crystalline alloys with many components von Shapeev, A.

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Bayesian learning of thermodynamic integration and numerical convergence for accurate phase diagrams von Ladygin, V., Beniya, I., Makarov, E., Shapeev, A.

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Construction of Machine Learning Interatomic Potentials for Metals von Dmitriev, S. V., Kistanov, A. A., Kosarev, I. V., Scherbinin, S. A., Shapeev, A. V.

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Machine-learning potentials enable predictive and tractable high-throughput screening of random alloys von Hodapp, M., Shapeev, A.

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The Spectrum of the Force-Based Quasicontinuum Operator for a Homogeneous Periodic Chain von Dobson, M, Ortner, C, Shapeev, A V

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Analysis of an energy-based atomistic/continuum approximation of a vacancy in the 2D triangular lattice von Ortner, C., Shapeev, A. V.

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Exploring Phononic Properties of Two-Dimensional Materials using Machine Learning Interatomic Potentials von Mortazavi, Bohayra

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Exploring Phononic Properties of Two-Dimensional Materials using Machine Learning Interatomic Potentials von Mortazavi, Bohayra

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Moment tensor potentials for bcc W, Mo and fcc Cu, Ni metals von Kuzmin, Alexei

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Moment tensor potentials for bcc W, Mo and fcc Cu, Ni metals von Kuzmin, Alexei

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Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution von Mortazavi, Bohayra

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Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution von Mortazavi, Bohayra

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