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Machine-learned acceleration for molecular dynamics in CASTEP.

Published version
Peer-reviewed

Repository DOI


Type

Article

Change log

Authors

El-Machachi, Zakariya  ORCID logo  https://orcid.org/0000-0003-3290-4787
Bartók, Albert P 

Abstract

Machine learning (ML) methods are of rapidly growing interest for materials modeling, and yet, the use of ML interatomic potentials for new systems is often more demanding than that of established density-functional theory (DFT) packages. Here, we describe computational methodology to combine the CASTEP first-principles simulation software with the on-the-fly fitting and evaluation of ML interatomic potential models. Our approach is based on regular checking against DFT reference data, which provides a direct measure of the accuracy of the evolving ML model. We discuss the general framework and the specific solutions implemented, and we present an example application to high-temperature molecular-dynamics simulations of carbon nanostructures. The code is freely available for academic research.

Description

Keywords

34 Chemical Sciences, 3407 Theoretical and Computational Chemistry, Machine Learning and Artificial Intelligence, Bioengineering, Networking and Information Technology R&D (NITRD)

Journal Title

J Chem Phys

Conference Name

Journal ISSN

0021-9606
1089-7690

Volume Title

159

Publisher

AIP Publishing
Sponsorship
Engineering and Physical Sciences Research Council (EP/L016087/1)
European Commission Horizon 2020 (H2020) Research Infrastructures (RI) (951786)
European Commission Horizon 2020 (H2020) Research Infrastructures (RI) (957189)
Engineering and Physical Sciences Research Council (EP/X035891/1)