Add chemical properties description to csd-1000r dataset documentation #249
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| Chemical Properties | ||
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| 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: |
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Should we maybe link the CSD website?
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Sorry for late reply, I have added the link of the csd website and the original research paper.
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| 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. | ||
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| For more detailed chemical information, users can refer to the original Cambridge Structural Database or the publication by Ceriotti et al. (2019). |
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And also link the paper here?
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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
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Fix some Sphinx error |
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I think it is complainaing about |
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Hmm.. lets see it has some lint error too |
PicoCentauri
approved these changes
May 24, 2025
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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.
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📚 Documentation preview 📚: https://scikit-matter--249.org.readthedocs.build/en/249/