Accurate and Efficient Interatomic Potentials for Dislocations in InP

Abstract

We present Atomic Cluster Expansion (ACE) and MACE models trained on a new dataset of Density Functional Theory (DFT) calculations, constructed for the task of studying the mobility of dislocations in Indium Phosphide (InP). The models are validated in a suite of tests against RSCAN DFT, and compared with previously published potentials from literature. Our new models act as much better surrogates for DFT than the literature models: errors on partial dislocation formation energies are at most 4% for both ACE and MACE, compared with 18% for the MACE-MPA foundation model and 42-50% for earlier bespoke potentials. The bespoke MACE model achieves this accuracy while being around five times faster to evaluate than the MP0 and MPA foundation models.