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Published 20 hours ago • verified publisher icon ReactionMechanismGenerator

Filter crit per react family database py3

Open ajocher opened this issue 5 years ago • 1 comments
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This pull request comes with the https://github.com/ReactionMechanismGenerator/RMG-Py/pull/1577 pull request. It contains the Arrhenius fits and their generation notebook that are read in by RMG-Py to allow a customized filter criteria per reaction family.

ajocher avatar Jan 22 '20 15:01 ajocher

HighestRates.docx

This document shows the Arrhenius fits per reaction family for the highest rates based on the training reactions in the RMG-database. Some fits show unexpected behavior (several orders of magnitude increasing rates for decreasing temperature). This has to be fixed by for example cleaning up the database and avoiding collision limit violations. Pull request #347 has started this effort.

ajocher avatar Jan 22 '20 15:01 ajocher

All but one line of this has made it into main, and the remaining change breaks the file format (so I think it is just not going to make it in). Closing for now.

JacksonBurns avatar Aug 14 '24 17:08 JacksonBurns