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"person_or_org": { "family_name": "Lawal A. Ogunfowora", "name": "Lawal A. Ogunfowora", "type": "personal" }, "role": { "id": "datacollector", "title": { "de": "DatensammlerIn", "en": "Data collector" } } }, { "affiliations": [ { "name": "Purdue University" } ], "person_or_org": { "family_name": "Sanjay S. Garimella", "name": "Sanjay S. Garimella", "type": "personal" }, "role": { "id": "datacollector", "title": { "de": "DatensammlerIn", "en": "Data collector" } } }, { "affiliations": [ { "name": "Purdue University" } ], "person_or_org": { "family_name": "Brett Savoie", "name": "Brett Savoie", "type": "personal" }, "role": { "id": "contactperson", "title": { "de": "Kontaktperson", "en": "Contact person" } } } ], "creators": [ { "affiliations": [ { "name": "Purdue University" } ], "person_or_org": { "family_name": "Qiyuan Zhao", "identifiers": [ { "identifier": "0000-0003-3228-8160", "scheme": "orcid" } ], "name": "Qiyuan Zhao", "type": "personal" } } ], "description": "

This reaction database is generated along with the manuscript "Comprehensive exploration of graphically defined reaction spaces".

\n\n

The csv file named as RGD1CHNO_smiles.csv contains atom-mapped SMILES, activation energies, and enthalpies of formation for each reaction. The HDF5 file contains the geometry information and can be iterated by a python script from Github (https://github.com/zhaoqy1996/RGD1/parse_data.py). An additional csv file (DFT_reaction_info.csv) is supplied to reproduce figures in the article.

\n\n

We provided an UPDATED VERSION of RGD1 dataset in Ari 24, 2023. The initially posted version of the dataset reported swapped activation energies for ~24% of the forward/reverse reactions which were all corrected in this updated version.

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