Impact of explicit long-range interactions on the accuracy of machine learning interatomic potentials in modeling molecular liquids

Olga Chalykh, Dmitry Korogod, Mikhail Polovinkin, Nikita Rybin, Ivan Novikov, Max Hodapp, Alexander V. Shapeev

Submission Type: I want my submission to be considered for poster only

Keywords: machine learning interatomic potentials, long-range interactions, electrostatics, dispersion interactions, molecular liquids

TL;DR: We systematically evaluate when explicit electrostatic and dispersion interactions are necessary to improve the accuracy of machine-learning interatomic potentials for molecular liquids.

Confirmation Of Submission Requirements: I submit an abstract. It uses the template provided on the submission page and is no longer than 2 pages.

Submission Number: 114