Published August 29, 2023
| Version v1
Journal article
Open
Data Set for the Journal Article 'Navigating chemical reaction space with a steering wheel'
Description
This data set includes the three reaction networks discussed in the journal article alongside with the Puffin Singularity container and steering protocol files to reproduce the data.
The three reaction networks span more than 40,000 structures and 10,000 elementary steps.
Files
Files
(4.4 GB)
| Name | Size | |
|---|---|---|
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md5:b0973d66428edfd77537dc774dcf8df1
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4.4 GB | Download |
Additional details
Related works
- Is supplement to
- Preprint: 10.48550/arXiv.2308.16499 (DOI)
Funding
- Swiss National Science Foundation
- NCCR Catalysis (phase I) 51NF40_180544