CUED Publications database

Performance and Cost Assessment of Machine Learning Interatomic Potentials.

Zuo, Y and Chen, C and Li, X and Deng, Z and Chen, Y and Behler, J and Csányi, G and Shapeev, AV and Thompson, AP and Wood, MA and Ong, SP (2020) Performance and Cost Assessment of Machine Learning Interatomic Potentials. J Phys Chem A, 124. pp. 731-745. ISSN 1089-5639

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Machine learning of the quantitative relationship between local environment descriptors and the potential energy surface of a system of atoms has emerged as a new frontier in the development of interatomic potentials (IAPs). Here, we present a comprehensive evaluation of machine learning IAPs (ML-IAPs) based on four local environment descriptors-atom-centered symmetry functions (ACSF), smooth overlap of atomic positions (SOAP), the spectral neighbor analysis potential (SNAP) bispectrum components, and moment tensors-using a diverse data set generated using high-throughput density functional theory (DFT) calculations. The data set comprising bcc (Li, Mo) and fcc (Cu, Ni) metals and diamond group IV semiconductors (Si, Ge) is chosen to span a range of crystal structures and bonding. All descriptors studied show excellent performance in predicting energies and forces far surpassing that of classical IAPs, as well as predicting properties such as elastic constants and phonon dispersion curves. We observe a general trade-off between accuracy and the degrees of freedom of each model and, consequently, computational cost. We will discuss these trade-offs in the context of model selection for molecular dynamics and other applications.

Item Type: Article
Uncontrolled Keywords: physics.comp-ph physics.comp-ph cond-mat.mtrl-sci
Divisions: Div C > Applied Mechanics
Depositing User: Cron Job
Date Deposited: 02 Jul 2019 01:09
Last Modified: 04 Mar 2021 04:25
DOI: 10.1021/acs.jpca.9b08723