Materials Informatics with PoreBlazer v4.0 and the CSD MOF Database

Abstract

The development of computational methods to explore crystalline materials has received significant attention in the last decades. Different codes have been reported to help researchers to evaluate and learn about the structure of materials and to understand and predict their properties. In this Methods article, we present an updated version of PoreBlazer, an openaccess, open-source Fortran 90 code 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. Here, we reflect on the methods in the code and discuss features of the most recent version. First, we demonstrate the capabilities of PoreBlazer on the prototypical metal−organic framework (MOF) materials, HKUST-1, IRMOF-1, and ZIF-8, and compare the results to those obtained with other codes, Zeo++ and RASPA. Second, we apply PoreBlazer to the recently assembled database of MOF materialsthe CSD MOF subsetand compare properties such as the accessible surface area and pore volume from PoreBlazer and the two other codes, and reflect on the possible sources of the differences. Finally, we use PoreBlazer to illustrate how correlations between various structural characteristics can be mined using interactive, dynamic data visualization and how material informatics approachesincluding principal component analysis and machine learningcan accelerate the discovery of new materials and new functionalities. The results of these calculations, along with the PoreBlazer code, documentation, and case studies, are

Sol-Gel Processing of a Covalent Organic Framework for the Generation of Hierarchically Porous Monolithic Adsorbents

“…The adsorption isotherms of N2 are simulated using the grand canonical Monte Carlo (GCMC) method as implemented in the RASPA simulation package 26 . The geometric properties have been calculated using Poreblazer 27,28 . A more detailed description about the methodology and model parameters is given in the Supplementary Information, page S3.…”

porE: A code for deterministic and systematic analyses of porosities

“…We developed the PORE code to calculate porosities and related proper- needs the unit cell parameters and the coordinates of the atoms as input, similar to alternative implementations. [14][15][16][17][18][19] Three different approaches to calculate porosities are implemented, namely a He approach (HEA), an overlapping spheres approach (OSA), and a grid point approach (GPA). The HEA is based on an cell list approach to predict He-fraction-like porosities, making it numerically efficient.…”

“…The open‐source porE code is available under Apache 2.0 license at GitHub , see https://github.com/kaitrepte/porE, and can easily be installed through the Python pip package manager. For calculations using porE , one only needs the unit cell parameters and the coordinates of the atoms as input, similar to alternative implementations 14–19 …”

High Electrical Conductivity in Three-Dimensional Porphyrin-Phosphonate Metal Organic-Frameworks

“…[28][29][30] To the best of our knowledge, less than 0.003% of all known MOFs reported in the structural databases are phosphonate MOFs, which are constructed using aromatic phosphonic acid linkers. 25,31,32 Owing to the aforementioned advantages, phosphonate MOFs may allow for structural variations that generate high electrical conductivity and high surface areas for charge holding and be sufficiently stable for use in industrial applications.…”