AIMNet2
This package integrates the powerful AIMNet2 neural network potential into your simulation workflows. AIMNet2 provides fast and reliable energy, force, and property calculations for molecules containing a diverse range of elements.
Publications
Anstine, D.M., Zubatyuk, R. and Isayev, O., 2025. AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs. Chem. Sci. 2025, 16, 10228-10244. https://doi.org/10.1039/D4SC08572H