Preprocessing

In this section, you can find the information of preprocessing in SIMPLE-NN.

Train/validation

• data_list
• train_list
• valid_list
• valid_rate
• shuffle

Scaling parameters

• calc_scale
• scale_type
• scale_rho
• scale_width

PCA parameters

• calc_pca
• pca_whiten
• min_whiten_level

Atomic weights

• calc_atomic_weights