Transition1x
收藏DataCite Commons2025-04-01 更新2024-07-29 收录
下载链接：
https://figshare.com/articles/dataset/Transition1x/19614657/2
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资源简介：
This dataset is constructed by running NEB on 9000 reactions with H, C,N and O using the wb97x functional and 6-31G(d) basis set. DFT calculations have been saved and are intended for training ML models to work in transition state regions of chemical space. <br> <br> Dataloaders and example scripts are availble in https://gitlab.com/matschreiner/T1x
提供机构：
figshare
创建时间：
2022-05-05
