Accelerating CALYPSO structure prediction by data-driven learning of a potential energy surface

Faraday Discussions
Qunchao TongYanming Ma

Abstract

Ab initio structure prediction methods have been nowadays widely used as powerful tools for structure searches and materials discovery. However, they are generally restricted to small systems owing to the heavy computational cost of the underlying density functional theory (DFT) calculations in structure optimizations. In this work, by combining a state-of-art machine learning (ML) potential with our in-house developed CALYPSO structure prediction method, we developed two acceleration schemes for the structure prediction of large systems, in which a ML potential is pre-constructed to fully replace DFT calculations or trained in an on-the-fly manner from scratch during the structure searches. The developed schemes have been applied to medium- and large-sized boron clusters, both of which are challenging cases for either the construction of ML potentials or extensive structure searches. Experimental structures of B36 and B40 clusters can be readily reproduced, and the putative global minimum structure for the B84 cluster is proposed, where the computational cost is substantially reduced by ∼1-2 orders of magnitude if compared with full DFT-based structure searches. Our results demonstrate a viable route for structure prediction i...Continue Reading

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Citations

Jul 26, 2018·Faraday Discussions·Volker L DeringerChris J Pickard
Sep 6, 2019·Advanced Materials·Volker L DeringerGábor Csányi
Jun 5, 2020·Angewandte Chemie·Volker L DeringerDavide M Proserpio
Mar 14, 2020·Physical Review Letters·Malthe K Bisbo, Bjørk Hammer
Dec 18, 2020·Frontiers in Chemistry·Haidi WangHan Wang
Oct 31, 2020·Nature Communications·Volker L DeringerGábor Csányi
Nov 20, 2020·Chemical Reviews·Julia Westermayr, Philipp Marquetand
Jul 10, 2021·The Journal of Chemical Physics·Yilin YangJohn R Kitchin
Jul 25, 2018·The Journal of Physical Chemistry Letters·Andrew E SifainSergei Tretiak
Aug 17, 2021·Chemical Reviews·Volker L DeringerGábor Csányi
Mar 1, 2019·Journal of Chemical Theory and Computation·David McDonaghGraeme M Day
Sep 22, 2020·The Journal of Physical Chemistry Letters·Qunchao TongJijun Zhao

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Methods Mentioned

BETA
PCA

Software Mentioned

GAP
CALYPSO

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