diff --git a/src/skmatter/datasets/descr/csd-1000r.rst b/src/skmatter/datasets/descr/csd-1000r.rst index 7eed4e4f8..f1e070338 100644 --- a/src/skmatter/datasets/descr/csd-1000r.rst +++ b/src/skmatter/datasets/descr/csd-1000r.rst @@ -25,14 +25,14 @@ The representations were computed with [C1]_ using the hyperparameters: +---------------------------+------------+ | key | value | -+---------------------------+------------+ ++===========================+============+ | interaction_cutoff: | 3.5 | +---------------------------+------------+ | max_radial: | 6 | +---------------------------+------------+ | max_angular: | 6 | +---------------------------+------------+ -| gaussian_sigma_constant": | 0.4 | +| gaussian_sigma_constant: | 0.4 | +---------------------------+------------+ | gaussian_sigma_type: | "Constant"| +---------------------------+------------+ @@ -43,11 +43,31 @@ The representations were computed with [C1]_ using the hyperparameters: Of the 2'520 resulting features, 100 were selected via FPS using [C2]_. +Chemical Properties +------------------- + +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: + +- 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 [C3]_ or the publication by Ceriotti et al. (2019) [C4]_. + References ---------- .. [C1] https://github.com/lab-cosmo/librascal commit ade202a6 .. [C2] https://github.com/lab-cosmo/scikit-matter commit 4ed1d92 +.. [C3] https://www.ccdc.cam.ac.uk/structures/ +.. [C4] https://www.nature.com/articles/s41597-019-0224-1 Reference Code --------------