A system for rapid identification and analysis of metal-organic frameworks

High-throughput DFT of MOFs using ASE/VASP

Basic sanity checks for MOFs.

Python code to initialize adsorbates on MOFs

An Active learning algorithm for multi-component adsorption prediction in MOF

featurizing MOFs for the oximachine

Wrapper around the mofDB api for easy python use

A code to generate MOFs structure with a specific structure design

Molecular size calculations for enzyme reaction screening in metal--organic frameworks

Algorithm for extracting linker from the CSD database

Sequential design of adsorption simulation for small molecule adsorption in a MOF

Molecular graph representation