calc_atomic_weights

• False (default) / gdf

---

As mentioned in Advanced features section, tuning the weight of atomic force in loss function can be used to reduce the force errors of sparsely sampled atoms. In order to activate atomic weights, the usage of calc_atomic_weights is shown as below. SIMPLE-NN supports automatic parameter generation scheme for \(\sigma\) and \(c\). Use the setting params: Auto to get a robust \(\sigma\) and \(c\).

# input.yaml
preprocessing:
    calc_atomic_weights:
        type: gdf
        params: Auto