NICE
NICE (N-body Iteratively Contracted Equivariants) is a set of tools designed for the calculation of invariant and covariant atomic structure representations. It allows to automatically select the most informative combinations of high-order spectrum elements and perform their efficient computation using recurrence relations.
Though being designed specifically for atomistic machine learning, NICE, in principle, can be applied to other machine learning tasks towards producing invariant or covariant output that involve signals within a spherical cutoff, either on the sphere surface (2D manifold) or within the enclosed area (3D manifold).
Installation
Install librascal
git clone or download archive with nice and unpack
cd to root nice directory and run
pip3 install .
Theory in a nutshell
Tutorials
Examples
Reference guide
Acknowledgements