Skip to content

Latest commit

 

History

History
13 lines (9 loc) · 706 Bytes

README.md

File metadata and controls

13 lines (9 loc) · 706 Bytes
Raw

Workflows for ionic Metal-Organic Frameworks (MOFs)

alt text

This repository contains workflows related to the determination and solvent removal in MOFs. Main componenets:

  • Ionic_MOF_determination_workflow.ipynb: Processes to obtain ionic (cationic/anionic) MOFs from CSD non-disorder MOF subset.
  • Solvent_removal_workflow.ipynb: Remove solvent/ions from MOFs crystal structure, as well as to compare the chemical formula of the frameworks with the experimental chemical formula
  • Calculate_estimated_H2_capacity.ipynb: Calculate estimated H2 capacity in anionic MOF.

Dependencies

  • Networkx 3.1 (or later)
  • ASE 3.22.1 (or later)