This is an analytical implementation of SOAP (Smooth Overlap of Atomic Positions) ArXiv.
The analytical implementation scales as O(N^2) with N structures in contrast to O(N) for numerical implementations. However, this implementation uses numpy and numba to speed things up.
- Average kernel
- Zero out kernels of different species
- Rematch kernel
- Plot with performance compared to the original numerical implementation.
- Exact implementation of bispectrum.