Systematic Analysis of Porosities in Metal-Organic Frameworks

Accurate numerical calculations of porosities and related properties are of importance when analyzing metal-organic frameworks (MOFs).
We present porE, an open-source, general-purpose implementation to compute such properties and discuss all results regarding their sensitivity to numerical parameters.
Our code combines the numerical efficiency of Fortran with a user-friendly Python interface.
Two different approaches to calculate porosities are implemented in porE, and
their advantages and drawbacks are discussed.
In addition to this functionality, porE can calculate pore size distributions and offers the possibility to analyze pore windows.
The underlying approaches are outlined. Pore windows are discussed concerning their impact on the analyzed porosities.
Comparisons with experimental values aim for a clear differentiation
between void and accessible porosities, which we provide.
This work highlights that the calculated quantities are sensitive to the choice of numerical parameters and that a careful
evaluation of convergence is essential.