facebookresearch / facebookresearch/all-atom-diffusion-transformer
Potential unit issue with StructureMatcher.get_rms_dist() in evaluation
- Dominant language
- Python
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- 317
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- 43
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Description
https://github.com/facebookresearch/all-atom-diffusion-transformer/blob/b9ce505f170597a7c8ca50d13ce8e15df21cf8c9/src/eval/crystal_reconstruction.py#L98C13-L98C79
This method might return a volume-normalized dimensionless value rather than actual distances in Ångstroms. The normalization seems to be (volume/nsites)^(1/3).
However, in your paper, it appears to treat these values as Ångstrom units.
Could you clarify this, thank you!
Contributor guide
Research direction
Start at src/eval/crystal_reconstruction.py around line 98 and inspect how StructureMatcher.get_rms_dist() is used in evaluation. Check the method's documented units and the apparent (volume/nsites)^(1/3) normalization, then compare the result with the paper's stated Ångstrom interpretation; done means the unit question is resolved and the evaluation is documented or corrected accordingly.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- machine-learning
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100