Search Packages

pacman-charge

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

aidsorb

Python package for deep learning on molecular point clouds.

mofclassifier

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

mofdscribe

An ecosystem for digital reticular chemistry

pymoxel

Python package for parallel calculation of energy voxels.

moffragmentor

Splits MOFs into metal nodes and linkers.

fairmofsyncondition

A python machine learning module for for accelerating the discovery and synthesis of Metal organic frameworks

mofsyncondition

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

retnext

A lightweight package for deep learning on 3D energy images of porous materials

en-mof-chem-ner

A Spacy name entity recogniser to extract mof reagents from text