2023
DOI: 10.26434/chemrxiv-2023-lbdrm
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Exploration of elastic moduli of molecular crystals via database screening by pretrained neural network potential

Takuya Taniguchi

Abstract: This paper presents the database screening of elastic moduli of molecular crystals using a pretrained neural network potential. The calculated elastic moduli were sufficiently consistent with experiment values, better than Hartree-Fock calculations. The database screening suggested crystals with large and small moduli.

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