https://github.com/ccdc-opensource/science-paper-mofs-2020
Targeted classification of metal–organic frameworks in the Cambridge Structural Database
https://github.com/ccdc-opensource/science-paper-mofs-2020
ccdc-open-source research science scienctificpaper
Last synced: about 2 months ago
JSON representation
Targeted classification of metal–organic frameworks in the Cambridge Structural Database
- Host: GitHub
- URL: https://github.com/ccdc-opensource/science-paper-mofs-2020
- Owner: ccdc-opensource
- Created: 2021-04-09T18:59:12.000Z (almost 5 years ago)
- Default Branch: main
- Last Pushed: 2025-12-16T22:54:13.000Z (3 months ago)
- Last Synced: 2025-12-20T13:21:29.277Z (3 months ago)
- Topics: ccdc-open-source, research, science, scienctificpaper
- Language: Python
- Homepage: https://doi.org/10.1039/D0SC01297A
- Size: 40 KB
- Stars: 2
- Watchers: 0
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
Awesome Lists containing this project
README
# Introduction
This algorithm generates the smallest box containing the smallest repeating unit of each structure. The latter is then expanded and a new smallest-containing box is created. The dimensions of the initial box and the last box are then compared to determine in which directions the structure has expanded. Based on comparisons against with Zeo++ and visual inspection of structures where framework dimensionality disagreed, we estimate our predictions to be overall 97% accurate.