ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
We should have library/depository values for statistical mechanics (vibrational frequencies)
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
We are currently estimating vibrational frequencies (in order to get densities of states for the PDep Master Equation calculations) for all sorts of small molecules, for which we should use the known values from high level calculations (eg. those used to generate the thermo).
Contributor guide
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First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by locating the statistical mechanics library and depository structures used for vibrational frequencies and the thermo data generated from high-level calculations. Determine how known frequencies should be represented and selected for small molecules, then verify that the values are available to the PDep Master Equation density-of-states calculation.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- databases
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100