Optimal data generation for machine learned interatomic potentials

Abstract Machine learning interatomic potentials (MLIPs) are routinely used atomic simulations, but generating databases of atomic configurations used in fitting these models is a laborious process, requiring significant computational and human effort. A computationally efficient method is presented to generate databases of atomic configurations that contain optimal information on the small-displacement regime of the potential energy surface of bulk crystalline matter. Utilising non-diagonal supercell (Lloyd-Williams and Monserrat 2015 Phys. Rev. B 92 184301), an automatic process is suggested for ab initio data generation. MLIPs were fitted for Al, W, Mg and Si, which very closely reproduce the ab initio phonon and elastic properties. The protocol can be easily adapted to other materials and can be inserted in the workflow of any flavour of MLIP generation.