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

Name: Data to support "Physics-based representations for machine learning properties of chemical reactions
Keywords: quantum chemistry, chemical reactions

Research datakeyboard_double_arrow_right Dataset 29 Jul 2022Publisher:Zenodo

Authors: Puck van Gerwen; Alberto Fabrizio; Matthew Wodrich; Clemence Corminboeuf;

doi: 10.5281/zenodo.7274529 , 10.5281/zenodo.6627913 , 10.5281/zenodo.6937747

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

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Abstract

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

Related Organizations

École Polytechnique Fédérale de Lausanne EPFL
Switzerland

Keywords

quantum chemistry, chemical reactions

1 Research products, page of 1

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