Installation

Download

The package can be downloaded from Github repository.

Enviromental variable

Once you have a local copy of atomdnn, include the top directory to your $PYTHONPATH enviromental variable:

export PYTHONPATH=path_to_pacakge/atomdnn:$PYTHONPATH

Required packages

• ASE is used for file and data manipulation.

• Tensorflow 2 is used to build and train the potential. We tested both Version 2.5 and 2.6.

• Jupyter Notebook is needed for interactive running the code.