README.md

Spherical expansion coeffiecients for atom-centered densities

This is a small library that computes spherical expansions in Pytorch. Compared to other implementations, it offers backpropagation and GPU support.

Installation

pip install .

Enforcing CPU installation

We determine if a NVIDIA card is present using nvidia-smi and decide based on this, if the CPU or CUDA version of pytorch is installed. To always install the CPU version, please use:

pip install --extra-index-url https://download.pytorch.org/whl/cpu .

Examples

The examples folder contains a BPNN built using this spherical expansion code. This NN achieves decent accuracy on methane and rMD17.