Atomistic simulations research has been increasingly applied in a wide range of areas, including nanoscience and nanotechnology, especially those of an interdisciplinary nature. The heart of atomistic ...

Before explaining the methodology itself it is useful to first highlight its goals—the basic tenets that underpin it, and several questions we seek to answer with the first example usage of it, which ...

illustrating the comprehensive zero-shot benchmark of 19 universal machine learning interatomic potentials and the dominant impact of training data composition for surface energy prediction. A ...