Computational investigation and generation of site-disordered sodium ion cathode materials

Martin Hoffmann Petersen, Chiku Parida, Diptendu Roy, Arghya Bhowmik, Juan Maria Garcia-Lastra

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

Keywords: Inverse design of inorganic crystals, disordered crystal structures, battery electrode materials, machine learning interatomic potential, generative models, active learning

TL;DR: inverse design of sodium-ion cathode materials with machine learning interatomic potentials capable of efficiently and accurately describing various site-disordered phases within the phase space.

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: 263