Getting started with mofchecker


We recommend installing mofchecker in a clean virtual environment environment (e.g., a conda environment)

You can install the latest stable release from PyPi using

pip install mofchecker

or the latest development version using

pip install git+

If you want to use the charge check (based on the EqEq method), you’ll need to install openbabel, for example using

conda install  -c conda-forge openbabel

if you want to use the porosity check, you’ll need to have the network binary of the zeo++ library in your PATH. You can install it using

conda install -c conda-forge zeopp-lsmo

Running checks

To run all checks you only need the following code snippet

from mofchecker import MOFChecker

# starting from a pymatgen structure object
checker = MOFChecker(<pymatgen_structure_object>)

# alternatively, starting from a file
checker = MOFChecker.from_file(<path_to_file>)

check_result = checker.get_mof_descriptors()

check_result will be a OrderedDict in which the keys are the names of the checks and the values are the check results.

The “ideal”/”expected” values for the checks are defined in check_expected_values.