Data to support "Physics-based representations for machine learning properties of chemical reactions

4 datasets of reaction data: 

1. SN2-20 dataset adapted from https://iopscience.iop.org/article/10.1088/2632-2153/aba822/meta

2. Proparg-21-TS dataset from https://pubs.rsc.org/en/content/articlehtml/2021/sc/d1sc00482d

3. GDB7-22-TS dataset from https://www.nature.com/articles/s41597-020-0460-4

4. Our Hydroform-22-TS dataset of 2,350 structures of reactant and product structures and associated barriers

In all cases, there are xyz files of reactant(s) and product(s) structures, and a csv file of associated properties (reaction energies for the first case, e.e. values for the second, and barriers for the third and fourth).

For example usage see https://github.com/lcmd-epfl/b2r2-reaction-rep