Research data supporting "Automated Rational Design of Metal-Organic Polyhedra"
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Dataset
Change log
Authors
Menon, Angiras
Nurkowski, Daniel
Farazi, Mohammad
Mosbach, Sebastian
Description
Input files containing cleaned curated data. Output files, geometry files and ontologies files generated as part of the work. Pease see readme document for details
Version
Software / Usage instructions
Use a molecular editor for opening the geometry (*.xyz) files. Use Protege for opening ontology (*.owl) files. Use a spreadsheet or text editor to open CSV files. All files can be viewed using a text editor.
Keywords
Knowledge Engineering, Metal-Organic Polyhedra, Assembly Models, Ontology, Chemical Data
Publisher
Sponsorship
This research was supported by the National Research Foundation, Prime Minister’s Office, Singapore under its Campus for Research Excellence and Technological Enterprise (CREATE) programme. The authors are grateful to the UK Engineering and Physical Sciences Research Council (EPSRC, grant number: EP/R029369/1) and ARCHER for financial and computational support as a part of their funding to the UK Consortium on Turbulent Reacting Flows (www.ukctrf.com). AK and MK thanks the Humboldt Foundation (Berlin, Germany) and the Isaac Newton Trust (Cambridge, UK) for Feodor Lynen Fellowship. Mr. Jiaru Bai (University of Cambridge) is thanked for discussions and feedback.