Examples
Here is a collection of examples that may prove useful. These examples can be viewed in the gallery below, or can be viewed on Github:
The 1st example is a minimal example demonstrating the various ways creating an AniSOAP vector from an ase.Atoms object, either via taking manual Clebsch-Gordan products of the expansion coefficients, or via the power-spectrum convenience methods. It also demonstrates the rotational and translational invariance.
The 2nd example is an example demonstrating how AniSOAP can be used to coarse-grain benzene and learn benzene crystal energies through linear regression.
Note
More tutorials are currently being developed. Stay tuned!
Example 1: Creating AniSOAP vectors from ellipsoidal frames.
Example 1: Creating AniSOAP vectors from ellipsoidal frames.
