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.json.gz - Chemiscope archive containing the water cluster validation structures used for the screening analysis. Includes the learned pseudo charges and local screening factors.