ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Unreasonable rate rules
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- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
Two rate rules in intra_H_migration were found to as a unreasonable guess:
R4H_MMS;Cd_rad_out;Cs_H_out and R2H_D;Cd_rad_out_singleH;Cd_H_out_singleDe
The rate was assumed to be a constant 1e-10 s^-1 at all temperatures. I think the original purpose was to forbid those reactions since they are expected to have high barrier. However, the assumed rate was too low. Compared to the newly added rate rules or training reactions matching to same reactions, the rate can differ by 10^20 at T>1000 K. Also, it caused some unexpected route in my pathway analysis.
In addition to remove these two rules, would that be worth to go through all the families in current database? If those kind of guess exist somewhere else, we could either remove or modify them. Since now there are more rules and training reactions added (compared to the time when the guess was made), removing these guesses should not affect the estimated kinetics too much.
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- Read the whole issue, then the project's contributing guide.
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Research direction
Start by locating the intra_H_migration family and the R4H_MMS;Cd_rad_out;Cs_H_out and R2H_D;Cd_rad_out_singleH;Cd_H_out_singleDe rules. Compare them with the newly added rate rules and matching training reactions, then remove or revise the unsupported guesses and determine whether the rest of the database contains similar rules.
Written by the indexing model from the issue text.
Assessment
- Domain
- databases
- Issue type
- Bug
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 25/100