Install ML4Chem

You can install ML4Chem from pip, conda or sources.


You can install ML4Chem and all its dependencies with pip:

python3 -m pip install "ml4chem"

If you want to install the application for your user:

pyhon3 -m pip install --user ml4chem

If you want to install the development version of the master branch:

python3 -m pip install --upgrade git+


For conda installation, execute:

conda install ml4chem


This type of installation is useful if you are going to develop new features for ML4chem.

  1. Clone the application:

    git clone
  2. Install the requirements:

    cd ml4chem
    python3 -m pip install -r requirements.txt
  3. After requirements are installed, you can proceed to add ml4chem to your PYTHONPATH and PATH (to use the ml4chem command line tool). Add the following to your .bashrc or .zshrc: