{"repo":"Chung-Research-Group/CoRE-MOF-Tools","free":true,"listed":false,"github":"https://github.com/Chung-Research-Group/CoRE-MOF-Tools","clone":"git clone https://github.com/Chung-Research-Group/CoRE-MOF-Tools.git","description":"A workflow to create computation-ready metal-organic framework database.","language":"Python","stars":42,"topics":["database","experimental-data","material-informatics","metal-organic-frameworks","crystallographic-information-file","computational-chemistry","computational-materials-science","feature-engineering","workflow"],"license":"CC-BY-4.0","category":"databases-storage","readme_excerpt":"CoRE MOF Tools CoRE MOF Tools is the Python interface accompanying the CoRE MOF database. It provides database lookup and structure download, CIF curation and validation, geometric and chemical descriptors, and pretrained property models. The package combines pure-Python functions with optional external software. Run the installation check before starting: Installation Python 3.9–3.11 is supported. A clean conda environment is recommended because several scientific dependencies contain compiled extensions. To reproduce the repository environment, use: Some features require additional software: Feature Additional requirement --- --- Zeo++ pore geometry conda install -c conda-forge zeopp-lsmo CSD structure download and MOSAEC Licensed CSD software and CSD Python API MOFChecker pip install git+https://github.com/Au-4/mofchecker 2.0.git@main MOFid v1/v2 MOFid installation and Open Babel Crystal topology Julia/CrystalNets through juliacall ; the first call may install Julia packages Heat-capacity prediction Full repository checkout containing the 1.3 GB ensemble model directory Quick start Query a CoRE MOF record Valid datasets are CR-ASR , CR-FSR , CR-Ion , and NCR . Invalid dataset or entry names now raise an error with valid choices or close matches. Calculate pore geometry with Zeo++ Zeo++ calls use unique temporary files and are safe for paths containing spaces and for concurrent workflows. Set COREMOF NETWORK EXECUTABLE if the executable is not named network . Precheck and s","default_branch":null,"files":null,"tree":[],"storefront":"/r/Chung-Research-Group","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/Chung-Research-Group/CoRE-MOF-Tools/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}