porE

porE computes deterministic porosity metrics, pore-size distributions, and pore-window analyses for metal–organic frameworks (MOFs) to quantify void and accessible porosities.

Key Features:

• Deterministic approaches: Employs non-stochastic, fully deterministic methods for porosity calculations to ensure reproducible results.
• Multiple calculation methods: Implements three distinct methodologies for calculating porosities.
• Pore size distributions: Computes pore size distributions to characterize structural pore heterogeneity.
• Pore window analysis: Analyzes pore windows to assess accessible versus inaccessible porosities.
• Benchmarking and validation: Validated against benchmark sets of 8 and 370 MOFs by comparison with reference data.
• Correction derivation: Derives corrections via linear relationships between computed and reference values to reduce mean errors.
• Implementation and workflow design: Implemented using Fortran and Python and supports construction of custom analysis workflows in Python.

Scientific Applications:

• Material characterization: Quantifies porosity characteristics of MOFs relevant to gas storage, separation, and catalysis.
• Design optimization: Predicts how framework composition and structure affect porosity to inform MOF design decisions.
• Comparative studies: Enables comparative analyses between different MOFs or framework modifications for materials research.

Methodology:

Deterministic porosity calculations using three distinct methods, computation of pore-size distributions and pore-window analyses, benchmarking against 8- and 370-MOF datasets, and derivation of linear correction factors; implemented in Fortran and Python.