Moment Tensor Potential for hydrogen diffusion in bcc metals

Published: 25 January 2023| Version 1 | DOI: 10.17632/dzsdvm4yjc.1
Contributors:
Hyukjoon Kwon,

Description

A moment tensor potentials (MTPs) for hydrogen diffusion in bcc metals. MTP training sets are also included, which were calculated by active learning and DFT calculations. For the information of MTP, read Ref. [1] ~ [3]. Ref. [1] https://dx.doi.org/10.2139/ssrn.4254267 Ref. [2] A. V. Shapeev, Multiscale Modeling and Simululation, 14, 1153 (2016). Ref. [3] I. S. Novikov, K. Gubaev, E. V. Podryabinkin, A. V. Shapeev, Machine Learning: Science and Technology, 2 025002 (2020).

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Institutions

Seoul National University

Categories

Machine Learning, Molecular Dynamics, Hydrogen

Funding

National Research Foundation of Korea

Samsung

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