Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session H71: Poster Session I (2:00pm - 4:00pm)
2:00 PM,
Tuesday, March 16, 2021
Abstract: H71.00186 : porE: Deterministic analysis of porosities in metal-organic frameworks
Presenter:
Kai Trepte
(SUNCAT, Stanford University)
Authors:
Kai Trepte
(SUNCAT, Stanford University)
Sebastian Schwalbe
(Institute of Theoretical Physics, TU Bergakademie Freiberg)
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
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