Data supporting "A generalized method for refining and selecting random crystal structures using graph theory"
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资源简介：
The dataset contains all the structure files of the nine test systems. In each system folder, there are 12 folders: SBG-baseline: the initial structures QGBR_init: initial structures selected by QGBR QGBR: QGBR refined structrues discard: initial structures discarded by QGBR QGBR-B_init: initial structures selected by QGBR-B QGBR-B: QGBR-B refined structrues discard-b: initial structures discarded by QGBR-B refinement and their corresponding relaxed structures with "_relaxed" as the suffix.
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Zenodo创建时间：
2025-06-28
