ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database

Unreasonable rate rules

Open
#287 0 comments 0 reactions 0 assignees View on GitHub

Nobody has claimed this yet.

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.

Contributor guide

No contributing guide indexed for this repository

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

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

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.