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Add chemical properties description to csd-1000r dataset documentation #249
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@@ -43,6 +43,19 @@ The representations were computed with [C1]_ using the hyperparameters: | |
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| Of the 2'520 resulting features, 100 were selected via FPS using [C2]_. | ||
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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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| - Metals, metalloids, and non-metals | ||
| - Covalent, ionic, and metallic bonding environments | ||
| - 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 or the publication by Ceriotti et al. (2019). | ||
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| References | ||
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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.