ANI-1xBB dataset
收藏Figshare2025-02-26 更新2026-04-28 收录
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https://figshare.com/articles/dataset/ANI-1xBB_dataset/28405316
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资源简介：
ANI-1xBB dataset: 13144877 molecular geometries generated by the automatic bond breaking workflow. QC properties calculated by B97-3c DFT with electronic temperature at 0K, 1000K, 5000K
创建时间：
2025-02-26
