ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
adaptive distance for auto1dmin
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- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
When using auto1dmin, ARC gives a minimum distance between the bath gas and the molecule of interest of 2 A and maximum distance of 5 A. When running for larger molecules, it might make sense that the distance between the two molecules increase. To make auto1dmin more reliable, it might make sense to use adapt the range of distance depending on the size of the molecule and bath gas. For example, when running a C4H10O3, the original settings failed, but the adjusting to 3 A and 6 A gave lennard jones parameters
It also seems like the wider range given, the longer it takes to run.
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 at the auto1dmin entry point and trace how the current 2 A minimum and 5 A maximum distances are selected. Compare behavior for smaller and larger molecules, including the C4H10O3 example, and define completion as reliably producing Lennard-Jones parameters while accounting for the runtime cost of a wider distance range.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100