Research data for "Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining"
Description
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.
Resources
| Name |
Format |
Description |
Link |
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0 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-4118220 |
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0 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-4118220 |
Tags
- hybrid-framework
- mof
- coarse-graining
- inorganic
- machine-learning