Data for "Application of Neural Network Potentials to Modelling Transition States"
收藏DataCite Commons2025-06-06 更新2026-05-07 收录
下载链接：
https://pureportal.strath.ac.uk/en/datasets/5c703b29-b0b8-4086-b261-af141d07e178
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资源简介：
Data for small molecule pKa prediction models
The data herein includes DFT validation outputs, trajectory files and numpy arrays used for the above work.
提供机构：
University of Strathclyde
创建时间：
2025-06-06
