Simultaneous Learning of Static and Dynamic Charges - Dataset

• bulk_train.xyz: ASE style extended xyz containing the (periodic) bulk water structures used for training.
• bulk_val.xyz: ASE style extended xyz containing the (periodic) bulk water structures used for validation.
• clusters_train.xyz: ASE style extended xyz containing the (non-periodic) water cluster structures used for training.
• clusters_val.xyz: ASE style extended xyz containing the (non-periodic) water cluster structures used for validation.
• clusters_val.chemiscope.json.gz: Chemiscope archive containing the water cluster validation structures used for the screening analysis. Includes the learned pseudo charges and local screening factors.