Tutorials: using rascaline from Python

The presented tutorials allow you to perform basic calculations in rascaline, as well as understand the role of individual hyper parameters in calculations

• First descriptor computation
  • The dataset
  • Calculate a descriptor
  • The descriptor values
  • The descriptor values
  • Computing gradients
• Changing SOAP hyper parameters
  • Increasing max_radial and max_angular
  • Reducing the cutoff and the center_atom_weight
  • Choosing the cutoff_function
  • Choosing the radial_scaling