GPU accelerated conformer clustering + energy prediction with nvmolkit and MACE

This project is set up to use pixi for dependency management. To install, (after installing pixi):

• git clone the repo
• cd to the repo root
• pixi install
• If running on an HPC system's CPU nodes/systems without a graphics card, you may need to mock the CUDA drivers: export CONDA_OVERRIDE_CUDA=12.2