Title: Research data for "Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining"

Type Dataset Nicholas, Thomas C., Goodwin, Andrew L., Deringer, Volker L. (2020): Research data for "Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining". Zenodo. Dataset. https://zenodo.org/record/4118220

Authors: Nicholas, Thomas C. (University of Oxford) ; Goodwin, Andrew L. (University of Oxford) ; Deringer, Volker L. (University of Oxford) ;

Links

• Item record in Zenodo
• Digital object URL

Summary

This dataset supports the paper: "Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining", available at the following DOI: 10.1039/d0sc03287e.

The cleaned-up, coarse-grained, and re-scaled structures are provided here in both XYZ and CIF format.  The data presented in the journal publication is also included; namely, MDS coordinates, T densities, and A-site heterogeneities for each structure in the dataset.  T densities -- defined as: metals per unit volume (nm-3) -- are calculated using the re-scaled structures.

More information

• DOI: 10.5281/zenodo.4118220

Subjects

• MOF, coarse-graining, machine learning, hybrid framework, inorganic

Dates

• Publication date: 2020
• Issued: October 26, 2020

Rights

• https://creativecommons.org/licenses/by/4.0/legalcode Creative Commons Attribution 4.0 International
• info:eu-repo/semantics/openAccess Open Access

Funding Information

Format

electronic resource

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