Calculator reference

Below is a list of all calculators available. Calculators are the core of rascaline and are algorithms for transforming Cartesian coordinates into representations suitable for machine learning. Each calculators has a different approach of this transformation but some belong to the same family. To learn more about these connections and the theory you may consider our Explanations section.

Each calculators is registered globally with a name (specified in the corresponding documentation page) that can be used to construct this calculator with Calculator::new in Rust, rascal_calculator in C or rascaline::Calculator in C++. The hyper-parameters of the calculator must be given as a JSON formatted string. The possible fields in the JSON are documented as a JSON schema, and rendered in the pages below.

After the initialization of each calculator the computation of the representations is performed using the rascaline.calculators.CalculatorBase.compute() method.

• Spherical expansion
• Spherical expansion by pair
• LODE spherical expansion
• SOAP radial spectrum
• SOAP power spectrum
• Atomic Composition
• Neighbor List
• Sorted distance vector