Checkout the get_pigs_dataset.py file. This is a simple ASE based I/O parser which creates a set of atoms objects with positions set to centroid positions and the centroid and physical forces saved as centroid_force and physical_force arrays, respectively. Since we want to regress on the difference between the centroid and the physical forces, we store this quantity as a delta_force array. We save the dataset in an extended xyz format, which looks like the following.
