Scalable long-range machine learning interatomic potentials with electrical response for atomistic material modeling

Yicheng Chen, Xiaoyun Yu, Hyejeong Song, Xintian Wang, Zihui Li +3

Accurate atomistic simulations of materials under electric fields require long-range electrostatics and electrical-response modeling at length scales beyond the reach of conventional first-principles methods. Yet these capabilities remain difficult to reconcile with the scalability of machine-learning interatomic potentials (MLIPs). Strictly local models enable efficient spatial parallelization but neglect long-range interactions, whereas existing electrostatic extensions introduce global dependencies that hinder distributed computation. Here, we overcome this limitation by analytically separating the long-range electrostatic forces and Born effective charges (BECs) into a global electrostatics calculation and strictly local derivatives of learned latent charges. This formulation preserves the spatial decomposability of equivariant MLIPs while enabling distributed evaluation of energies, forces, stresses, and BECs across different boundary conditions. Implemented as DPA4C-LR on the \texttt{nvalchemi} platform, the framework scales to 5.2 million atoms on four GPUs at approximately twice the computational cost of its short-range backbone. Trained on energies and forces, DPA4C-LR…