Installation

Check our AQME installation in 2 mins video for a quick installation guide. In a nutshell, AQME and its dependencies are installed as follows:

1. Create and activate the conda environment where you want to install the program. If you are not sure of what this point means, check out the "Users with no Python experience" section. This is an example for Python 3.12, but it also works for newer Python versions (i.e., 3.11, 3.12, 3.13...):

conda create -n aqme python=3.12
conda activate aqme

2. Install AQME and OpenBabel using pip:

pip install aqme
conda install -y -c conda-forge openbabel=3.1.1

3. (Just if the installation with pip of step 2 is too slow) Users might install AQME using conda and update it with pip:

conda install -y -c conda-forge aqme
pip install aqme --upgrade

Installation of extra requirements

Extra requirements if xTB or CREST are used (compatible with MacOS and Linux only):

conda install -y -c conda-forge xtb=6.7.1

conda install -y -c conda-forge crest=2.12

Warning

Due to an update in the libgfortran library, xTB and CREST may encounter issues during optimizations. If you plan to use them, please make sure to run the following command after installing them:

conda install conda-forge::libgfortran=14.2.0

Extra requirements if CMIN is used with ANI models:

pip install ase

pip install torch torchvision torchani