porE: Deterministic analysis of porosities in metal-organic frameworks
POSTER
Abstract
While analyzing periodic structures like metal-organic frameworks (MOFs), pores are an essential property
commonly characterized through porosities and related properties.
To analyze such properties from a theoretical perspective, we present a
general-purpose code [1] which combines numerical efficiency of FORTRAN
with the user-friendliness of Python.
Our code comes with three deterministic approaches to calculate porosities.
As a highlight we show how complex workflows, such as calculating benchmark sets,
can be designed with a few lines of Python code.
[1] K. Trepte, S. Schwalbe, ChemRxiv, DOI: 10.26434/chemrxiv.10060331.v3, 2020
commonly characterized through porosities and related properties.
To analyze such properties from a theoretical perspective, we present a
general-purpose code [1] which combines numerical efficiency of FORTRAN
with the user-friendliness of Python.
Our code comes with three deterministic approaches to calculate porosities.
As a highlight we show how complex workflows, such as calculating benchmark sets,
can be designed with a few lines of Python code.
[1] K. Trepte, S. Schwalbe, ChemRxiv, DOI: 10.26434/chemrxiv.10060331.v3, 2020
Presenters
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Kai Trepte
SUNCAT, Stanford University
Authors
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Kai Trepte
SUNCAT, Stanford University
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Sebastian Schwalbe
Institute of Theoretical Physics, TU Bergakademie Freiberg