Inverse of Euclidean distance instead of Euclidean distance
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Description
Thank you for this useful package!
I am looking into using Inverse of Euclidean distance instead of Euclidean distance inside stationary.pi file. In other words, I would like to modify the _scaled_dist and _unscaled_dist functions in a way that calculates the differences in inverses of Euclidean distance.
To be more precise, I can show the differences in their formula like this: (Please see the screenshot below)
https://drive.google.com/file/d/1mpiakysvYls6CE-O6Lz26FhzixauooRC/view
Equation 3 shows the regular Euclidean distance but Equation 4 shows the sum of squared differences in the inverted interatomic distances between all configurations.
I would like to modify stationary.pi according to Equation 4 essentially.
Any sort of help and advice would be appreciated.
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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 reading stationary.pi, focusing on the _scaled_dist and _unscaled_dist functions and the linked Equation 4. The work would be complete when those functions calculate the requested sum of squared differences in inverted interatomic distances instead of the regular Euclidean distance.
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Assessment
- Tech stack
- python
- Domain
- machine-learning
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100