Python API for CoRE MOF 2024 DB
Project description
Installation
This API includes tools developed to collect, curate, and classify Computation-Ready, Experimental MOF database.
You need to install the CSD software and python API before downloading the full CoRE MOF database.
For using CoREMOF.calculation.Zeopp, you need to input conda install -c conda-forge zeopp-lsmo to install Zeo++.
Examples
Available at Github and CoRE MOF Website to view examples.
Citation
- CoRE MOF: Zhao G, Brabson L, Chheda S, Huang J, Kim H, Liu K, et al. CoRE MOF DB: a curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening. ChemRxiv. 2024; doi:10.26434/chemrxiv-2024-nvmnr.
- Zeo++: T.F. Willems, C.H. Rycroft, M. Kazi, J.C. Meza, and M. Haranczyk, Algorithms and tools for high-throughput geometry- based analysis of crystalline porous materials, Microporous and Mesoporous Materials, 149 (2012) 134-141.
- []
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