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docs: update CSD-1000R dataset description with improved formatting and citations
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src/skmatter/datasets/descr/csd-1000r.rst

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@@ -25,7 +25,7 @@ The representations were computed with [C1]_ using the hyperparameters:
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+---------------------------+------------+
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| key | value |
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+---------------------------+------------+
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+===========================+============+
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| interaction_cutoff: | 3.5 |
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+---------------------------+------------+
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| max_radial: | 6 |
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Chemical Properties
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-------------------
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The CSD-1000R dataset consists of 100 atomic environments selected from crystal structures in the Cambridge Structural Database (CSD) [C3]_. These environments represent a diverse set of chemical compositions and bonding types, including:
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The CSD-1000R dataset consists of 100 atomic environments selected from crystal structures
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in the Cambridge Structural Database (CSD) [C3]_. These environments represent a diverse set
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of chemical compositions and bonding types, including:
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- Metals, metalloids, and non-metals
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- Covalent, ionic, and metallic bonding environments
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- Various coordination numbers and geometries
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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 [C3]_ or the publication by Ceriotti et al. (2019) [C4]_
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The dataset captures local chemical environments relevant for modeling properties such as
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nuclear magnetic resonance (NMR) chemical shieldings, aiding in the understanding of
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structure-property relationships in materials chemistry.
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For more detailed chemical information, users can refer to the original Cambridge
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Structural Database [C3]_ or the publication by Ceriotti et al. (2019) [C4]_.
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References
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----------
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.. [C2] https://github.com/lab-cosmo/scikit-matter commit 4ed1d92
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.. [C3] https://www.ccdc.cam.ac.uk/structures/
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.. [C4] https://www.nature.com/articles/s41597-019-0224-1
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.. [Ceriotti2019] M. Ceriotti et al. "Chemical Shifts in Molecular Solids by Machine Learning Datasets",
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Materials Cloud Archive 2019.0023/v2 (2019), https://doi.org/10.24435/materialscloud:2019.0023/v2.
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Reference Code
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properties_select = [
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frames[fi].arrays["CS_local"][ci] for fi, ci in zip(f_selected, ci_selected)
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]
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.. [Ceriotti2019] Ceriotti, M. et al. Science Advances, 2019.

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