Published February 20, 2023
| Version v1
Dataset
Open
Supporting Information for the Journal Article "Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning"
Creators
- 1. Laboratory of Physical Chemistry, ETH Zurich
- 2. IBM Research Europe
Description
This data set contains all data produced when exploring the Williamson ether synthesis starting from iodoethane and phenol.
The set is structures as follows:
- analysis: Contains the script used to analyze the exploration and the output of said script
- check_barrier: Contains the output of the manual calculations done to check the barrier of the reaction
- exploration: Contains the scripts used to initialize and carry out the exploration as well as the two starting structures as XYZ files
- raw_data: a dump of the MongoDB database with all the data produced during the exploration
Files
supporting_information.zip
Files
(17.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:e17cda32d3deb2b0f66f8195dc6e2b65
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17.7 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Preprint: 10.26434/chemrxiv-2022-gd0q9 (DOI)
- Journal article: 10.1039/D3DD00006K (DOI)
Funding
- Swiss National Science Foundation
- NCCR Catalysis (phase I) 51NF40_180544