Exploration of elastic moduli of molecular crystals via database screening by pretrained neural network potential

25 October 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

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.

Keywords

Neural Network Potential
Elastic Modulus
Molecular Crystals

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