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