moll

moll is a computational chemistry tool that is currently under development.

Installation

moll depends on JAX, you can install it with CUDA support or without it.

• To install moll without CUDA support, run:

  pip install -U moll[cpu]

• If you have a GPU, it is recommended to install CUDA version of JAX at first. Check this repo and docs to see how to install JAX. Then run:

  pip install -U moll

How to use

Check docs or see examples in notebooks/ directory in the repo.