Workflows for ionic Metal-Organic Frameworks (MOFs)

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

Name		Name	Last commit message	Last commit date
Latest commit History 10 Commits
data		data
example_cifs		example_cifs
misc		misc
.gitignore		.gitignore
CSD_nondisorder_formula.csv		CSD_nondisorder_formula.csv
Calculate_estimated_H2_capacity.ipynb		Calculate_estimated_H2_capacity.ipynb
Ionic_MOF_determination_workflow.ipynb		Ionic_MOF_determination_workflow.ipynb
LICENSE.txt		LICENSE.txt
MOFChemicalFormula.py		MOFChemicalFormula.py
README.md		README.md
Solvent_removal_workflow.ipynb		Solvent_removal_workflow.ipynb
log.txt		log.txt