This is a small library that computes spherical expansions in Pytorch. Compared to other implementations, it offers backpropagation and GPU support.
pip install .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 .The examples folder contains a BPNN built using this spherical expansion code. This NN achieves decent accuracy on methane and rMD17.
