Fitting a Model with Librascal

Note: This section is under construction.

One of the main things you will want to do with librascal, besides computing descriptors, is fitting an ML model to a database of structural properties (such as energies and forces or chemical shifts). The example notebook examples/MLIP_example.ipynb contains an example of fitting and saving a model of a potential energy surface to an existing training database.

If you have fit a model to energies and/or forces, then you have a model of the potential energy surface that you then can use to run molecular dynamics (MD) simulations. The notebook examples/zundel_i-PI.ipynb has an example of fitting and running a potential using the included interface to the i-PI code (outbound).

Finally, you may wish to optimize the speed of the potential by using feature selection. This is implemented using the Filters classes and demonstrated in the notebook examples/Feature_selection_example.ipynb.