CUED Publications database

Combining phonon accuracy with high transferability in Gaussian approximation potential models.

George, J and Hautier, G and Bartók, AP and Csányi, G and Deringer, VL (2020) Combining phonon accuracy with high transferability in Gaussian approximation potential models. J Chem Phys, 153. 044104-044104. ISSN 0021-9606

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Abstract

Machine learning driven interatomic potentials, including Gaussian approximation potential (GAP) models, are emerging tools for atomistic simulations. Here, we address the methodological question of how one can fit GAP models that accurately predict vibrational properties in specific regions of configuration space while retaining flexibility and transferability to others. We use an adaptive regularization of the GAP fit that scales with the absolute force magnitude on any given atom, thereby exploring the Bayesian interpretation of GAP regularization as an "expected error" and its impact on the prediction of physical properties for a material of interest. The approach enables excellent predictions of phonon modes (to within 0.1 THz-0.2 THz) for structurally diverse silicon allotropes, and it can be coupled with existing fitting databases for high transferability across different regions of configuration space, which we demonstrate for liquid and amorphous silicon. These findings and workflows are expected to be useful for GAP-driven materials modeling more generally.

Item Type: Article
Uncontrolled Keywords: cond-mat.mtrl-sci cond-mat.mtrl-sci physics.comp-ph
Subjects: UNSPECIFIED
Divisions: Div C > Applied Mechanics
Depositing User: Cron Job
Date Deposited: 29 May 2020 20:14
Last Modified: 18 Feb 2021 15:51
DOI: 10.1063/5.0013826