Published January 12, 2022
| Version v1
Dataset
Open
Performance of GFN1-xTB for periodic optimization of Metal-Organic Frameworks
Authors/Creators
- 1. Nottingham Trent University
Description
GFN-xTB optimised structures of CoRE 2014 and CoRE 2019 structures, with and without lattice optimisation.
Files
Files
(58.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:6c41c951a0ebe767e9f2648422b1415b
|
26.8 MB | Download |
|
md5:408f96f5857f51a942f55807d91fd7a9
|
32.0 MB | Download |
Additional details
Funding
- UK Research and Innovation
- Tier 2 Hub in Materials and Molecular Modelling EP/P020194/1
- UK Research and Innovation
- Origin and Mechanisms of Flexibility in Molecular Framework Materials: A Data-driven, Graph Theoretical Approach EP/S015868/1