Data of "Chemistrees: Data-Driven Identification of Reaction Pathways via Machine Learning"

Riccardi, Enrico

Data of "Chemistrees: Data-Driven Identification of Reaction Pathways via Machine Learning"

2021-09-24, 2021-09-24

dataset

This is the data and assosiated in-house code for the paper: Chemistrees: Data-Driven Identification of Reaction Pathways via Machine Learning Sander Roet, Christopher D. Daub, and Enrico Riccardi Journal of Chemical Theory and Computation 2021 17 (10), 6193-6202 DOI: 10.1021/acs.jctc.1c00458

https://doi.org/10.5281/zenodo.5565039

simulation data