Training set of water MLPEPPER Charge Model

The data here contains all the files required to train the new nagl-mbis charge model. The ESPs will need to be rebuilt from the MBIS multipoles. The scripts to do this can be found here https://github.com/bismuthadams1/charge_paper. AIMNET2 geometry optimizations, wb97x/def-tzvpp singlepoints本数据集包含训练新型nagl-mbis电荷模型所需的全部文件。需基于MBIS多极矩重构静电势（Electrostatic Potential，ESP）。执行该操作的脚本可从以下地址获取：https://github.com/bismuthadams1/charge_paper。本数据集涵盖AIMNET2几何优化以及wb97x/def-tzvpp水平的单点能计算相关内容。