Machine-learned interatomic potential

Machine-learned interatomic potentials (MLIPs), or simply machine learning potentials (MLPs), are interatomic potentials constructed using machine learning. Beginning in the 1990s, researchers have employed such programs to construct interatomic potentials by mapping atomic structures to their potential energies. These potentials are referred to as MLIPs or MLPs.

Such machine learning potentials promised to fill the gap between density functional theory, a highly accurate but computationally intensive modelling method, and empirically derived or intuitively-approximated potentials, which were far lighter computationally but substantially less accurate. Improvements in artificial intelligence technology heightened the accuracy of MLPs while lowering their computational cost, increasing the role of machine learning in fitting potentials.

Machine learning potentials began by using neural networks to tackle low-dimensional systems. While promising, these models could not systematically account for interatomic energy interactions; they could be applied to small molecules in a vacuum, or molecules interacting with frozen surfaces, but not much else – and even in these applications, the models often relied on force fields or potentials derived empirically or with simulations. These models thus remained confined to academia.

Modern neural networks construct highly accurate and computationally light potentials, as theoretical understanding of materials science was increasingly built into their architectures and preprocessing. Almost all are local, accounting for all interactions between an atom and its neighbor up to some cutoff radius.