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

Abstract

Abstract 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 ∼0.1 eV/atom larger and the surface energies were typically ∼10 meV/Å2 smaller than our previously calculated PBEsol(+U) VASP energies.