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

The dataset associated with the work "Predicting Partial Atomic Charges in Metal-Organic Frameworks: An Extension to Ionic MOFs". This dataset contains the following files: DDEC6_data.zip: The crystal structures of MOFs with DDEC6 partial charges. PACMOF2_prediction_cifs.zip: The crystal structures of MOFs with DDEC6 charges as predicted by our PACMOF2 models. PACMOF2_ionic.gz: A machine learning model for predicting charges in ionic MOFs with a non-zero formal charge. PACMOF2_neutral.gz: A machine learning model for predicting charges in neutral MOFs.