Raw data for "One-defect one-potential strategy for accurate machine learning prediction of phonons in defect-containing supercells"
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资源简介:
There are four sets of data, each containing training sets (rattled structures of carbon impurity in GaN supercell), input file of Allegro, and predicted phonon properties (qpoints.yaml).
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Zenodo创建时间:
2025-11-22



