Data from "Tuning Water Dissociation at Oxide-Electrolyte Interfaces with Electric Fields"

Related Paper

"Tuning Water Dissociation at Oxide-Electrolyte Interfaces with Electric Fields", Chunyi Zhang, Zheng Yu, Roberto Car, and Annabella Selloni

Data

1. 1_DPLR_DW_models: This folder contains the DPLR and DW models, along with the input script used to train these models.

2. 2_training_dataset: This folder includes the DFT-based training dataset used for model training.

3. 3_code: This folder contains the modified DPLR code to implement the fixed D field. It is intended to be used within the DeePMD-kit package.