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. Version 2.6 would be the best option at the moment.

  • Jupyter Notebook is needed for interactive running the code.