Published May 10, 2024
| Version v2
Dataset
Open
The energy bands of charged defect predicted by the HamGNN-Q model
Description
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.
Files
Files
(19.2 GB)
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md5:8afd500f41c5821f78efc5dadfbd1173
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