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Material Informatics with PoreBlazer v4.0 and CSD MOF Database
preprintsubmitted on 06.09.2020, 12:54 and posted on 07.09.2020, 10:39 by Lev Sarkisov, Rocio Bueno-Perez, Mythili Sutharson, David Fairen-jimenez
In this article, we present an updated version of the PoreBlazer code, an open access, open source Fortran 90 programme to calculate structural properties of porous materials. The article describes the properties calculated by the code, their physical meaning and their relationship to the properties that can be measured experimentally. We reflect on the progress of the code over the years and discuss features of the most recent version. The results of these calculations, along with the PoreBlazer code, documentation, and case studies are available online from https://github.com/SarkisovGroup/PoreBlazer.