Material Informatics with PoreBlazer v4.0 and CSD MOF Database

07 September 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

metal-organic frameworks (MOFs)

Supplementary materials

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