This repository includes tools developed to collect, curate, and classify Computation-Ready, Experimental MOF database.

Developed by: Guobin Zhao

Web Application for Database and Tutorial.

• 0-database: This folder includes script to check publication dates and publisher infomration from a DOI input.

• 1-clean:

  • preprocess.py: a pre-processing script to split mutil CIFs and making them primitive and P1.
  • clean.py: a solvent removal script to remove free and bound solvents ^1,2,3.

• 2-NCRCheck:

  • check MOFs by Chen and Manz^1,2
  • mofchecker

• 3-MOFFeatures:

  • pore properties by Zeo++^1,2, open metal site¹
  • topology by CrystalNets¹
  • revised autocorrelation functions^1,2
  • others (mass, space group)

• 4-MLFeatures:

  • predict partial atmoic charges by PACMAN¹
  • heat capacity¹
  • water stability¹
  • thermal and activation¹

• 5-raspaTools: generate / submit input files, check jobs and get output files for

  • RASPA2^1,2,3,4
  • gRASPA¹

• 6-others:

  • match structures
  • DDEC files to CIF
  • check that the ASR and FSR are exactly the same structure

• 7-data4API:

  • name list of CSD CIFs, ZIP for CIFs from SI
  • information for each CR / NCR structure
  • jupyter notebook examples of usage of CoRE MOF API

If you encounter any issues related to the CoRE MOF Database or the scripts mentioned above, please create an Issues and submit it. We will address it as soon as possible.