ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-Py

Template rate estimation matching issue

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bug stale
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Description

[O]OCCCOO <=> OO[CH]CCOO

Note this reaction has two distinct TS's. And there are two hydrogens that can be involved in each kind of TS. in the propane_branching example this gives the following reactions in RMG:

! Reaction index: Chemkin #386; RMG #1090
! Template reaction: intra_H_migration
! Flux pairs: S(148), S(264);
! Matched reaction 295 C3H7O4-5 <=> C3H7O4-6 in intra_H_migration/training
! This reaction matched rate rule [R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs)]
! family: intra_H_migration
S(148)=S(264)                                       2.590000e+04 1.900     18.800
DUPLICATE

! Reaction index: Chemkin #387; RMG #1092
! Template reaction: intra_H_migration
! Flux pairs: S(148), S(264);
! Matched reaction 295 C3H7O4-5 <=> C3H7O4-6 in intra_H_migration/training
! This reaction matched rate rule [R5H_SSSS_OCC;O_rad_out;Cs_H_out_OOH/H]
! family: intra_H_migration
S(148)=S(264)                                       2.590000e+04 1.900     18.800
DUPLICATE

! Reaction index: Chemkin #388; RMG #1516
! Template reaction: intra_H_migration
! Flux pairs: S(148), S(264);
! Matched reaction 295 C3H7O4-5 <=> C3H7O4-6 in intra_H_migration/training
! This reaction matched rate rule [R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs)]
! family: intra_H_migration
S(148)=S(264)                                       2.590000e+04 1.900     18.800
DUPLICATE

! Reaction index: Chemkin #389; RMG #1517
! Template reaction: intra_H_migration
! Flux pairs: S(148), S(264);
! Matched reaction 295 C3H7O4-5 <=> C3H7O4-6 in intra_H_migration/training
! This reaction matched rate rule [R5H_SSSS_OCC;O_rad_out;Cs_H_out_OOH/H]
! family: intra_H_migration
S(148)=S(264)                                       2.590000e+04 1.900     18.800
DUPLICATE

! Reaction index: Chemkin #390; RMG #1571
! Template reaction: intra_H_migration
! Flux pairs: S(148), S(264);
! Matched reaction 295 C3H7O4-5 <=> C3H7O4-6 in intra_H_migration/training
! This reaction matched rate rule [R3H_SS_O;C_rad_out_H/NonDeC;O_H_out]
! family: intra_H_migration
S(148)=S(264)                                       2.590000e+04 1.900     18.800
DUPLICATE

! Reaction index: Chemkin #391; RMG #1572
! Template reaction: intra_H_migration
! Flux pairs: S(148), S(264);
! Matched reaction 295 C3H7O4-5 <=> C3H7O4-6 in intra_H_migration/training
! This reaction matched rate rule [R5H_SSSS;C_rad_out_H/NonDeO;O_H_out]
! family: intra_H_migration
S(148)=S(264)                                       2.590000e+04 1.900     18.800
DUPLICATE

I expected this to give me two reactions with distinct rates with degeneracy 2.0 or four reactions half of which have one rate, half a different rate. It seems that the Matched reaction is overriding reactions even when they have different template labels and it seems we are getting three because for each of the real TS's we're getting three templates two of which are identical (the ones we expect) and one additional template we don't expect.

Contributor guide

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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 with the propane_branching example and the intra_H_migration training and rate-matching paths described in the report. Reproduce the listed Chemkin output, then trace how matched reactions and template labels are combined; done means the distinct transition states receive the expected rates and degeneracies without extra duplicate templates.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
backend
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
35/100

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