quick start example of using torchi ani and ase to optimize cyclohexane
This script should be run in a conda environment with the following packages and dependcies installed:
ASE: https://wiki.fysik.dtu.dk/ase/install.html
ANI: https://aiqm.github.io/torchani/start.html
pip install docopt
`python ani_opt.py --file myxyz.xyz`
will return the optimized xyz structure. Additional information and constraints can be found in the links above