make_descriptor_simpleNN

Make descriptor from SIMPLE-NN's cffi scripts, and reformat into AMP style input.

Setup:

• Install SIMPLE-NN.

  • pip install git+https://github.com/mshuaibii/SIMPLE-NN.git
  • Note that this fork contains a previous version of SIMPLE-NN module that does not automatically calculate fingerprints for stresses.

• Other required modules:

  • ase
  • numpy
  • scipy