PET-MAD as a lightweight universal interatomic potential for advanced materials modeling

Abstract

Abstract Machine-learning interatomic potentials have greatly extended the reach of atomic-scale simulations, offering the accuracy of first-principles calculations at a fraction of the cost. Leveraging large quantum mechanical databases and expressive architectures, recent universal models deliver qualitative accuracy across the periodic table but are often biased toward low-energy configurations. We introduce PET-MAD, a generally applicable interatomic potential trained on a dataset combining stable inorganic and organic solids, systematically modified to enhance atomic diversity. Using a moderate but thoroughly consistent level of electronic-structure theory, we assess PET-MAD’s accuracy on established benchmarks and advanced simulations of six materials. Despite the small training set and lightweight architecture, PET-MAD is competitive with the state-of-the-art machine-learned interatomic potentials for inorganic solids, while also being reliable for molecules, organic materials, and surfaces. It is stable and fast, enabling the near-quantitative study of thermal and quantum mechanical fluctuations, functional properties, and phase transitions out of the box. It can be efficiently fine-tuned to deliver full quantum mechanical accuracy with a minimal number of targeted calculations.