porE 1.0.2

Porosity Evaluation tool

# porE ## PORosity Evaluation tool

[](https://www.apache.org/licenses/LICENSE-2.0) [](https://www.python.org/) [](https://www.fortran.com/) [](https://github.com/kaitrepte/porE/blob/master/README.md) [](https://doi.org/10.5281/zenodo.3972196)

Main developer:

• Kai Trepte

• Sebastian Schwalbe

## Installation (global pip installation) `bash $ pip3 install porE `

## Installation (local pip installation) `bash $ git clone https://github.com/kaitrepte/porE $ cd porE $ pip3 install -e . `

### Running the code There are three calculations types one can choose from:

• OSA : Overlapping sphere approach. Calculates the porosity via two-body overlaps of spheres.

• GPA : Grid point approach. Void and accessible porosity are calculated using a grid in the unit cell.

• PSD : Pore size distribution. Using a Monte-Carlo scheme, the pore size distribution is calculated.

To run the code, go to the examples folder. The file run_porE.py contains examples for the execution on the non-GUI level. The file run_GUI.py will execute the graphical user interface, including all functionalities.

Special thanks goes to Sebastian Schwalbe for writing the GUI and for many other useful discussions.

## Additional information Limitations: Some elements regarding their vdW radii are not implemented yet. More will be done in the future.

The basic outline of the porE code and its applications are summarized in

• [K. Trepte and S. Schwalbe, Systematic Analysis of Porosities in Metal-Organic Frameworks](https://chemrxiv.org/articles/Systematic_Analysis_of_Porosities_in_Metal-Organic_Frameworks/10060331), ChemRxiv, DOI: 10.26434/chemrxiv.10060331.v1, 2019

## Reference results Several results from porE are summarized in the porE/results folder.