Training set of gas MLPEPPER Charge Model
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资源简介：
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
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Zenodo创建时间：
2025-07-02
