/make_descriptor_simpleNN

Make descriptor from SIMPLE-NN code's cffi scripts.

Primary LanguagePython

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