porE: A Code for Deterministic and Systematic Analyses of Porosities

12 October 2020, Version 3
This content is a preprint and has not undergone peer review at the time of posting.


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 the user-friendliness of Python.
Three different approaches to calculate porosities are implemented in porE, and
their advantages and drawbacks are discussed. In contrast to commonly used implementations,
our approaches are entirely deterministic and do not require any stochastic averaging.
In addition to the calculation of porosities, porE can calculate pore size distributions and offers the possibility to analyze pore windows.
The underlying approaches are outlined, and pore windows are discussed concerning their impact on the analyzed porosities.
Comparisons with reference values aim for a clear differentiation
between void and accessible porosities, which we provide for a small benchmark set consisting of 8 MOFs.
In addition, our approaches are used for a bigger benchmark set containing 370 MOFs,
where we determine linear relationships within our approaches as well as to reference values.
We show how these relationships can be used to derive corrections to a give porosity approach,
minimizing its mean error. As a highlight we show how complex workflows can be
designed with a few lines of Python code using porE.


metal-organic frameworks
computational description

Supplementary materials


Supplementary weblinks


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.