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mtap-research
pacman-charge

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

2K 31 2
adosar
aidsorb

Python package for deep learning on molecular point clouds.

575 6 2
Chung-Research-Group
mofclassifier

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

569 14 4
kjappelbaum
mofdscribe

An ecosystem for digital reticular chemistry

517 52 9
adosar
pymoxel

Python package for parallel calculation of energy voxels.

410 6 4
kjappelbaum
moffragmentor

Splits MOFs into metal nodes and linkers.

348 25 0
bafgreat
fairmofsyncondition

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

313 2 0
bafgreat
mofsyncondition

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

168 1 0
adosar
retnext

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

62 1 1
bafgreat
en-mof-chem-ner

A Spacy name entity recogniser to extract mof reagents from text

41 1 0
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