This repository has been archived by the owner on Jun 13, 2021. It is now read-only.

Metal–organic frameworks paper support materials

Content

cif directory contains various MOF crystals with predicted charges

models directory contains pickled models and scaler files

predict.py is a command line intrerface for running predicions using pretrained models

Descriptors

All descriptors used to implement ML models were extracted with matminer package (0.6.3 version)

Functions and corresponding features are provided in descriptors.json