Tao Luo

Interatomic Potential Prediction Based on Charge Equilibration and Equivariant Transformer

Conventional local machine-learning interatomic potentials describe atomic environments with a finite cutoff radius and therefore have difficulty capturing long-range electrostatic coupling in polar, charged, or charge-transfer systems. This paper proposes CE-ETNet (Charge-Equilibration-Enhanced Equivariant Transformer...