Add chemical properties description to csd-1000r dataset documentation#249
Merged
PicoCentauri merged 7 commits intoscikit-learn-contrib:mainfrom May 24, 2025
Merged
Conversation
Collaborator
PicoCentauri
left a comment
PicoCentauri
left a comment
There was a problem hiding this comment.
Thanks @AtharvaRai07!
| Chemical Properties | ||
| ------------------- | ||
|
|
||
| The CSD-1000R dataset consists of 100 atomic environments selected from crystal structures in the Cambridge Structural Database (CSD). These environments represent a diverse set of chemical compositions and bonding types, including: |
Collaborator
There was a problem hiding this comment.
Should we maybe link the CSD website?
Contributor
Author
There was a problem hiding this comment.
Sorry for late reply, I have added the link of the csd website and the original research paper.
|
|
||
| The dataset captures local chemical environments relevant for modeling properties such as nuclear magnetic resonance (NMR) chemical shieldings, aiding in the understanding of structure-property relationships in materials chemistry. | ||
|
|
||
| For more detailed chemical information, users can refer to the original Cambridge Structural Database or the publication by Ceriotti et al. (2019). |
Collaborator
There was a problem hiding this comment.
And also link the paper here?
Contributor
Author
There was a problem hiding this comment.
I have added the link in the references section for a legible view.
auto-merge was automatically disabled
May 22, 2025 07:25
Head branch was pushed to by a user without write access
Contributor
Author
|
Fix some Sphinx error |
Collaborator
|
I think it is complainaing about |
Contributor
Author
|
Hmm.. lets see it has some lint error too |
PicoCentauri
approved these changes
May 24, 2025
Collaborator
PicoCentauri
left a comment
PicoCentauri
left a comment
There was a problem hiding this comment.
LGTM. Thanks for fixing the linter. If CI is happy we merge.
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
This PR adds a new section describing the chemical properties of the CSD-1000R dataset to the dataset documentation (csd-1000r.rst).
It addresses issue #150 by providing details on chemical composition and bonding environments.
Contributor (creator of PR) checklist
For Reviewer
📚 Documentation preview 📚: https://scikit-matter--249.org.readthedocs.build/en/249/