-
Notifications
You must be signed in to change notification settings - Fork 230
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Guidance on which thermo library to use #1491
Comments
Great point! We were also discussing this recently. The current state of thermo (and kinetics) libraries is incredibly confusing, since there's no clear organization to them. Some are directly taken from published mechanisms while others were important species for mechanisms we generated. The levels of theory/accuracy are generally unknown, and common species have many duplicate entries which don't always agree. So we thought it would be nice to generate a set of curated thermo libraries, organized perhaps by chemistry and level of theory. However, we're not sure about the best way to proceed. One concern is the lack of documentation for the true source/accuracy of each thermo library entry. Another is exactly how we would like to organize the curated libraries and existing libraries without creating even more duplicate entries. Of course, as a short term solution, I think your suggestion of better descriptions for the existing libraries and displaying them on the website is a great idea. We could also add a section to the documentation, similar to the kinetics database page. |
Related to ReactionMechanismGenerator/RMG-database#191 |
I wanted to suggest choosing from the molecule search which thermo libraries best suits the species from the heat capacity estimation plots. That would serve as a good guide in choosing at this link using DME as an example : https://rmg.mit.edu/database/thermo/molecule/1%20C%20u0%20p0%20c0%20%7B2,S%7D%20%7B4,S%7D%20%7B5,S%7D%20%7B6,S%7D%0A2%20O%20u0%20p2%20c0%20%7B1,S%7D%20%7B3,S%7D%0A3%20C%20u0%20p0%20c0%20%7B2,S%7D%20%7B7,S%7D%20%7B8,S%7D%20%7B9,S%7D%0A4%20H%20u0%20p0%20c0%20%7B1,S%7D%0A5%20H%20u0%20p0%20c0%20%7B1,S%7D%0A6%20H%20u0%20p0%20c0%20%7B1,S%7D%0A7%20H%20u0%20p0%20c0%20%7B3,S%7D%0A8%20H%20u0%20p0%20c0%20%7B3,S%7D%0A9%20H%20u0%20p0%20c0%20%7B3,S%7D%0A |
So recently I started looking at doing this for kinetics libraries: ReactionMechanismGenerator/RMG-database#301 @mliu49 and I discussed this and we think it's best to create a folder for our libraries that are for levels of theory that we automatically use to compile libraries for specific chemistries (such as C3 or C4) based on our ranking of those levels of theory. We're also currently looking at adding an ATcT specific thermo library. I think that having our own compiled seeds with RMG in the name and using them in the examples will probably solve most of this issue. We don't currently have an easy way to automatically detect how entries in a given library were determined (although there is usually enough information to determine this manually either from the comments or looking up the paper reference) which really prevents us from automatically knowing whether an entry from CurranPentane is better than an entry from GRI-Mech. This makes it difficult to rank data that aren't from level of theory/experiment specific libraries. |
This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days. |
Motivation or Problem
There are many thermo libraries to choose from. The documentation shows using primaryThermoLibrary and GRI-Mech as examples, so novice users are led to use those two. It is hard to find any description of the other libraries and when they may be appropriate.
Desired Solution
A new user will easily find a link to some guidance on which libraries are appropriate when (or at least some way to make an informed choice).
Potential Alternatives
A link to this page would be a good start: https://rmg.mit.edu/database/thermo/libraries/
but it'd be better if each had a short description (perhaps extracted automatically from the
longDesc
attribute on each library)The text was updated successfully, but these errors were encountered: