NequIP: Machine Learning Interatomic Potentials

NequIP is an open-source framework for developing accurate, fast, and scalable machine learning interatomic potentials, featuring various pre-trained models and extensions.

Citation: Batzner, Simon, Albert Musaelian, Lixin Sun, Mario Geiger, Jonathan P. Mailoa, Mordechai Kornbluth, Nicola Molinari, Tess E. Smidt, and Boris Kozinsky. "E (3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials." Nature communications 13, no. 1 (2022): 2453.

Acknowledgement: Simon Batzner, Albert Musaelian, Lixin Sun, Mario Geiger, Jonathan P. Mailoa, Mordechai Kornbluth, Nicola Molinari, Tess E. Smidt & Boris Kozinsky