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Metal–organic frameworks paper

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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

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Metal–organic frameworks paper

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  • Python 100.0%