symmetrix — a package for functions equivariant under:
translation, rotation, inversion, and exchange of particles.
See the pair_symmetrix README for use from LAMMPS.
The earliest symmetrix results were reported in:
- Kovács et al, "MACE-OFF: Transferable Short Range Machine Learning Force Fields for Organic Molecules", arXiv:2312.15211v3.
If you use symmetrix, please cite this preprint.
The default license for this project is the MIT License.
The pair_symmetrix subdirectory, which enables integration with LAMMPS,
is licensed under the GNU General Public License (GPLv2)
to maintain consistency with LAMMPS.
An early phase of this project, leading to the Kokkos-based MACE implementation, was supported by the Schmidt Sciences Virtual Institute for Scientific Software (VISS). This engagment involved key contributions from Dave Brownell and Ketan Bhardwaj of the Center for Scientific and Software Engineering at Georgia Tech.