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Comparison of Matlantis and VASP Bulk Formation and Surface Energies in Metal Hydrides, Carbides, Nitrides, Oxides, and Sulfides

Chemistry Letters, ISSN: 1348-0715, Vol: 52, Issue: 9, Page: 757-759
2023
  • 3
    Citations
  • 0
    Usage
  • 9
    Captures
  • 1
    Mentions
  • 0
    Social Media
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Metrics Details

  • Citations
    3
  • Captures
    9
  • Mentions
    1
    • News Mentions
      1
      • News
        1

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Article Description

Generic neural network potentials without forcing users to train potentials could result in significant 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. Matlantis bulk formation energies of metal hydrides, carbides, nitrides, oxides, and sulfides were consistently ∼0.1eV/atom larger and the surface energies were typically ∼10meV/Å smaller than our previously calculated PBEsol(+U) VASP energies.

Bibliographic Details

Shinya Mine; Takashi Toyao; Ken Ichi Shimizu; Yoyo Hinuma

Oxford University Press (OUP)

Chemistry

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