Moment Tensor Potential for hydrogen diffusion in bcc metals
Published: 25 January 2023| Version 1 | DOI: 10.17632/dzsdvm4yjc.1
Contributors:
Hyukjoon Kwon, Takuji OdaDescription
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
Funders
- National Research Foundation of KoreaSouth Korea
- Samsung (South Korea)South Korea