/tools/nequip-input-files
mir-group/nequip-input-files
This repository provides input files for the NequIP code, which employs graph neural networks to accurately predict interatomic potentials. It is designed for data-efficient modeling in molecular simulations, making it a useful resource for researchers in computational chemistry.
Input files for 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.
Rate this tool: