ANI-1 (QCArchive View Formatted)
收藏NIAID Data Ecosystem2026-03-11 收录
下载链接：
https://zenodo.org/record/3539374
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资源简介：
Data curated by the QCArchive team, originally sourced from github.com/isayev/ANI1_dataset.
Off-equilibrium conformations and energies of 57,462 organic molecules with up to 8 heavy atoms. Molecules are sampled from the GDB-11 dataset. Configurations are generated with normal mode sampling, evaluated at the ωB97x/6–31G(d) level of theory. All molecules are neutral singlets.
For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.
创建时间：
2020-01-31
