Importance of Electronic Entropy for Machine Learning Interatomic Potentials

Martin Hoffmann Petersen, Steen Lysgaard, Kedar Hippalgaonkar, Arghya Bhowmik, Juan Maria Garcia-Lastra

Submission Type: I want my submission to be considered for both oral and poster presentation.

Keywords: Machine Learning Interatomic Potentials, atomic charge, atomic site disorder, atomic charge site disorder

TL;DR: We investigate the impact of electronic entropy (defined here as the spatial distribution of Fe2+/Fe3+ redox pairs) on MLIP performance using olivine-type NaFePO4 as a model system.

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: 99