ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
0/0

Material Informatics with PoreBlazer v4.0 and CSD MOF Database

preprint
submitted on 06.09.2020 and posted on 07.09.2020 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.

History

Email Address of Submitting Author

lev.sarkisov@manchester.ac.uk

Institution

The University of Manchester

Country

UK

ORCID For Submitting Author

0000-0001-7637-7670

Declaration of Conflict of Interest

No conflict of interest

Exports