Metal Organic Frameworks Python Packages

mofclassifier

A Machine Learning Approach for Validating Computation-Ready Metal-Organic Frameworks

aidsorb

Python package for deep learning on porous materials and beyond.

pymoxel

Python package for parallel calculation of energy voxels.

pacman-charge

A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials

mofdscribe

An ecosystem for digital reticular chemistry

moffragmentor

Split a MOF into its building blocks.

fairmofsyncondition

A robust Python module for predicting the synthesis conditions of MOFs. It determines potential crystal structures and thermodynamic stability from a set of reagents or recommends optimal synthesis conditions based on given crystal structures.

retnext

A pretrained model for transfer learning across the MOF adsorption space.

mofsyncondition

A python module for extracting synthesis conditions of metal-organic frameworks directly from journal articles

en-mof-chem-ner

A Spacy name entity recogniser to extract mof reagents from text