ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
some rate rules don't account for degeneracy
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- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
It appears that some rate rules from Sharma et al. 2010, which are mentioned in the rate rules just with the text 'Sumathy CBS-Q calculations' did not have the degeneracy modified before they were input as rate rules. This leads RMG to mis-predict many of these reactions by a factor of 2 or 3.
This was confirmed for entry 798 which is methyl peroxyl isomerization. Ideally, these should be removed as rate rules and input as training reactions.
Contributor guide
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First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start with rate-rule entry 798, the methyl peroxyl isomerization case, and compare its degeneracy with the Sharma et al. 2010 source. Review other entries labeled “Sumathy CBS-Q calculations”; done means affected rules are identified and handled as training reactions rather than incorrect rate rules.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- databases
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 25/100