ANI-1xBB dataset
收藏DataCite Commons2025-02-26 更新2025-04-16 收录
下载链接：
https://kilthub.cmu.edu/articles/dataset/ANI-1xBB_dataset/28405316/1
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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
提供机构：
Carnegie Mellon University
创建时间：
2025-02-26
