Machine-learning interatomic potentials for BiVO₄ and BiPO₄ solid electrolytes

This repository contains Moment Tensor Potentials (MTPs) for modelling oxygen-vacancy diffusion in BiVO₄ and BiPO₄ at elevated temperatures. The potentials were trained using finite-temperature DFT molecular dynamics (using VASP, PBE) data spanning approximately 770–1670 K, and are intended for molecular dynamics simulations of ionic transport where lattice vibrations and thermally activated hopping dominate. The potentials are particularly suited for modelling long-range diffusion in the high-temperature regime (≈ 900–1700 K); at lower temperatures they capture pre-diffusive, localized hopping dynamics rather than fully converged macroscopic diffusion.