Benchmarking-general-neural-network-potential-ANI-2x-on-aerosol-nucleation-molecular-clusters

Installation:

no need to install, simply run the scripts by python *.py

Requirements:

ASE: https://wiki.fysik.dtu.dk/ase/#

Tensormol: https://github.com/jeherr/tensormol

TorchANI: https://github.com/aiqm/torchani

Usage:

python fig*.py

All the data and related scripts can be found by following fig*.py.