AMP Fingerprint Generation From Simple_nn

This repository provides functions to generate fingerprints that can be used in AMP using Simple_nn

See the example directory for a script to do this. I recommend installing this with pip:

pip install git+https://github.com/medford-group/amp_simple_nn

Then importing the functions and using them similarly to below:

from amp_simple_nn.convert import make_amp_descriptors_simple_nn

make_amp_descriptors_simple_nn(images,g2_etas,g2_rs_s,g4_etas,
                               g4_zetas,g4_gammas,cutoff)

Be sure to install simple_nn as well:

pip install simple_nn