Data for: "ANI neural network potentials for small molecule pKa prediction"
收藏DataCite Commons2024-09-18 更新2025-04-17 收录
下载链接：
https://pureportal.strath.ac.uk/en/datasets/8e3a4b33-c787-43d6-afbb-0c1a9a975af8
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资源简介：
Data for small molecule pKa prediction models
The data herein includes trained models, DFT validation outputs and datasets used for the above work.
"Reference_DFT_Level_Data.zip" - This .zip contains the output ORCA files for each structure in the charged/uncharged and gaseous and aqueous phases. In the paper this is referred to as the DFT Global Minimum approach.
"Reference_Inputs_and_Structures.zip" - This .zip contains all files that resulted from a) initial geometry creation in Avogadro and b) the resulting CREST structures that resulted from DFT level and Avogadro level inputs.
"Datasets.zip" - Contains the datasets in .h5 file format, used to train each of the four model types.
"Trained_Models.zip" - Contains all trained models used within the paper.
"Additional_Data.zip" - Contains all extra claculation information for structures outwith test set.
提供机构：
University of Strathclyde
创建时间：
2024-09-02
