RMG-database

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Remove reaction path degeneracy adjustments in surface families

7

**Description** In our last RMG-Cat meeting, we extensively discussed the concept of reaction path degeneracy and whether we should consider this for surface reactions, too. In the general catalysis community,...

bjkreitz

Remove duplicate reaction family

2

**Update** The reaction family `Surface_Addition_Single_vdW` is the reverse reaction of `Surface_Dissociation_Beta_vdW`. There is no need to have both families. I removed the `Surface_Addition_Single_vdW` family since we have BEP rate rules...

bjkreitz

Removes duplicate bad fits in the Benson Group Fitting Notebook

1

Currently the block checking for bad fits will repeatedly add the species index with bad fit if more than one criterion for bad fits is met. This makes the output...

ssun30

Not all families in the RMG-db appear in the [recommended.py](https://github.com/ReactionMechanismGenerator/RMG-database/blob/main/input/kinetics/families/recommended.py) file. I'm not sure whether this is on purpose or not, but it is worthwhile to check. For example, the...

alongd

From #636, we noticed that some of the critical pressure estimates were wrong, despite the unit tests passing for them. Our unit tests did not sufficiently test against other implementations...

jonwzheng

Corrected CH2 & CH2* species for reactions in JetSurF2.0

2

This Pull Request is submitted with reference to the email communication with Prof. Alon Grinberg Dana on issue #649 . The JetSurF2.0 reaction library is corrected for the below reactions:...

PoojaNem

**Issue** This is technically not an issue, but I want to start a discussion about reaction path degeneracy for heterogeneously catalyzed reactions. When RMG discovers a reaction and applies a...

bjkreitz

https://github.com/ReactionMechanismGenerator/RMG-database/blob/b09290cd348f3bf695e80e13c32aba53ee35945a/input/kinetics/families/H_Abstraction/training/reactions.py#L8496 The RMG rules kinetics guess for this reaction is not good:  +  =  +  It has a negative barrier and large temperature exponent. It looks...

sevyharris

Lithium rebase

1

This PR is intended to replace PR #605 . PR #648 introduced a lot of AEC and BAC values that conflict with those introduced in the original `lithium` branch. As...

ssun30

make adsorptionPt111 more flexible with lone pairs px

2

**Description** The nodes in the adsorption correction file adsorptionPt111.py were rather restrictive. In most nodes it was specified that the general`R` cannot have lone pairs `p0`. I didn't pay close...

bjkreitz