The energy bands of charged defect predicted by the HamGNN-Q model

The dataset contains graph representations of GaAs defects for testing in the study that were not present in the training set, including single-point vacancies, interstitial atom defects, defect clusters, substitution defects, and large-sized polarons with varying background charges. charged_defect_hamiltoian.ckpt is the network weights for the HamGNN-Q model. config_charge.yaml is the input file of the model.