GEOM with Hessians
收藏DataCite Commons2024-02-26 更新2025-04-15 收录
下载链接：
https://www.materialsdatafacility.org/detail/geom_hessians_v1.1
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资源简介：
Here you can find 1.3 million Hessians from 1,511 species in the BACE dataset. The conformers were computed with CREST using xTB, and released as part of the GEOM dataset. If you use this data, please cite our paper: https://www.nature.com/articles/s41597-022-01288-4.
提供机构：
Materials Data Facility
创建时间：
2022-08-03
