Data Set for the Journal Article "Automated Microsolvation for Minimum Energy Path Construction in Solution"

This data set contains the underlying the results presented in the article "Automated Microsolvation for Minimum Energy Path Construction in Solution" and all input data required to reproduce the presented data. The results given here were generated with pre-release versions of the SCINE modules Puffin and Chemoton, elaborated in the named article. Python 3.8.18 was utilized to execute all Python scripts included in this data set.