Towards Universal Sparse Gaussian Process Potentials: Application to Lithium Diffusivity in Superionic Conducting Solid Electrolytes
Year: 2020
Type: preprint
Abstract: For machine learning of interatomic potentials the sparse Gaussian process regression formalism is introduced with a data-efficient adaptive sampling algorithm. This is applied for dozens of solid electrolytes. As a showcase, experimental melting and glass-crystallization temperatures are reproduced for Li7P3S11 and an unchartered infelicitous phase is revealed with much lower Li diffusivity which should be circumvented. By hierarchical combinations of the expert models universal potentials are generated, which pave the way for modeling large-scale complexity by a combinatorial approach.
Source: arXiv (Cornell University)
Authors: Amir Hajibabaei, Chang Woo Myung, Kwang S. Kim
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W3088747768