Predicting Partial Atomic Charges in Metal-Organic Frameworks: An Extension to Ionic MOFs

This dataset is associated with the study "Predicting Partial Atomic Charges in Metal-Organic Frameworks: An Extension to Ionic MOFs." Detailed instructions for installation, usage, and example scripts for the PACMOF2 models can be found on our GitHub repository.

The dataset includes the following files:

DDEC6_data.zip: Contains the crystal structures of MOFs with DDEC6 partial charges.

PACMOF2_prediction_cifs.zip: Contains the crystal structures of MOFs with DDEC6 charges as predicted by the PACMOF2 models.

PACMOF2_ionic.gz: A machine learning model designed to predict charges in ionic MOFs with a non-zero formal charge.

PACMOF2_neutral.gz: A machine learning model designed to predict charges in neutral MOFs.

For more details about each file, please refer to the accompanying README.md file.Updates: - September 2024 (version 1.0.1): Added README.md file.