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13 changes: 13 additions & 0 deletions src/skmatter/datasets/descr/csd-1000r.rst
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Expand Up @@ -43,6 +43,19 @@ The representations were computed with [C1]_ using the hyperparameters:

Of the 2'520 resulting features, 100 were selected via FPS using [C2]_.

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.


- Metals, metalloids, and non-metals
- Covalent, ionic, and metallic bonding environments
- Various coordination numbers and geometries

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).
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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.


References
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