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本数据集包含4套反应数据：1. SN2-20数据集，改编自https://iopscience.iop.org/article/10.1088/2632-2153/aba822/meta；2. Proparg-21-TS数据集，来源为https://pubs.rsc.org/en/content/articlehtml/2021/sc/d1sc00482d；3. GDB7-22-TS数据集，来源为https://www.nature.com/articles/s41597-020-0460-4；4. 本团队构建的Hydroform-22-TS数据集，包含2350组反应物与产物结构及对应反应能垒数据。所有数据集均附带反应物、产物结构的XYZ格式文件，以及包含相关属性的CSV文件：第一套数据集的属性为反应能，第二套为对映体过量值（enantiomeric excess，简称e.e.），第三、四套则为反应能垒。如需了解使用示例，请访问https://github.com/lcmd-epfl/b2r2-reaction-rep。