Supplementary data for "Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspective"
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Supplementary data for "Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspective". dataset_10x0-20x0-3400.extxyz: The dataset that we used to train Allegro machine-learning interatomic potentials. Allegro_model.tar.gz: The trained Allegro machine-learning potential model. structures.tar.gz: The defect structures that we used in our manuscript and supplementary information.
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Zenodo创建时间：
2025-07-25
