SIMPLE-NN is tested and supported on the following versions of Python:

  • Python 2.7, 3.4-3.6


In SIMPLE-NN, various Python modules are used. Most of these modules are installed automatically during the install process of SIMPLE-NN. However, we recommend to install Tensorflow manually for better performance. In addition, you need to install mpi4py(optional) manually if you want to use MPI. (MPI is supported only in generate_features and preprocess part. See /simple_nn/Simple_nn section.) Detailed information for installing Tensorflow and mpi4py can be found from the links below.

Install Tensorflow:

Tensorflow r1.6-r1.13 is supported.

Install mpi4py:

Install from source

You can download a current SIMPLE-NN source package from link below. Once you have a zip file, unzip it. This will create SIMPLE-NN directory. After unzipping the file, run the command below to install SIMPLE-NN.

Download SIMPLE-NN:

python install
# If root permission is not available, add --user command like below
# python install --user

Currently, pip install is not supported but will be addressed.

Install LAMMPS implementation

To utilize LAMMPS package for SIMPLE-NN generated NN potentials, you must copy the source codes to LAMMPS/src directory with the following command and compile LAMMPS package.

cp SIMPLE-NN/simple_nn/features/symmetry_function/symmetry_functions.h /path/to/lammps/src/
cp SIMPLE-NN/simple_nn/features/symmetry_function/pair_nn.* /path/to/lammps/src/