Input files for the NequIP code used in Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials. arXiv preprint arXiv:2101.03164.
Please not that in order to reproduce the results from the paper you will have to use the specific NequIP version and git commit as specified in the paper. For an input file to get started on the latest version of the software, see configs/example.yaml in the NequIP repo