SPaiNN Workflow Example

The general workflow with SPaiNN is to:

1. Generate a SPaiNN database (see Tutorial 1)

2. Train a NN model for predicting various properties, e.g. energies and forces (see Tutorial 2), or energies, forces and nonadiabatic couplings (see Tutorial 3)

3. Use the model, e.g. for predicting the properties at a certain geometry (see Tutorial 4) or during a SHARC simulation (see Tutorial 5)

This workflow is in the following sections demonstrated using the methylenimmonoum cation (\(CH_2NH_2^+\)) as sample molecule.

Tutorial 1 – SPaiNN Database

Tutorial 2 – Training Energies and Forces

Tutorial 3 – Training Nonadiabatic Couplings

Tutorial 4 – Predicting Energies and Nonadiabatic Couplings

Tutorial 5 – SHARC MD with NN Model