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arXiv · 2304.10820

Comparison of Matlantis and VASP bulk formation and surface energies in metal hydrides, carbides, nitrides, oxides, and sulfides

Shinya Mine·Takashi Toyao·Ken-ichi Shimizu·Yoyo Hinuma
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Abstract

Generic neural network potentials without forcing users to train potentials could result in significantly acceleration of total energy calculations. Takamoto et al. [Nat. Commun. (2022), 13, 2991] developed such a deep neural network potential (NNP) and made it available in their Matlantis package. We compared the Matlantis bulk formation, surface, and surface O vacancy formation energies of metal hydrides, carbides, nitrides, oxides, and sulfides with our previously calculated VASP values obtained from first-principles with the PBEsol(+U) functional. Matlantis bulk formation energies were consistently ~0.1 eV/atom larger and the surface energies were typically ~10 meV/{\AA}^2 smaller than the VASP counterpart. Surface O vacancy formation energies were generally underestimated within ~0.8 eV. These results suggest that Matlantis energies could serve as a relatively good descriptor of the VASP bulk formation and surface energies.

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Shinya Mine, Takashi Toyao, Ken-ichi Shimizu, Yoyo Hinuma. 2023-04-21. Comparison of Matlantis and VASP bulk formation and surface energies in metal hydrides, carbides, nitrides, oxides, and sulfides. https://arxiv.org/abs/2304.10820

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