The energy bands of charged defect predicted by the HamGNN-Q model
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资源简介：
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.
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Zenodo创建时间：
2024-05-09
