Warning
These are the config files from the original 2021 NequIP paper. They are outdated and are not applicable to the latest NequIP code, which has developed significantly since then. You can find more information and documentation on the NequIP code at its repository. We generally recommend reading the latest example config files if you are looking for a reference on hyperparameters or a typical config file.
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