Deep Potential and Deep Wannier models for KH2PO4&KD2PO4

2024/04/11 by Bingjia Yang, Yang, Bingjia, Pinchen Xie +3 · 1 citation
Chemistry · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Molecular Sensors and Ion Detection #Statistical Mechanics (cond-mat.stat-mech)

paper · pdf · doi:10.48550/arxiv.2404.08125

openalex publication_date 2024/04/11 · openalex created_date 2024/04/16 · openalex updated_date 2026/07/28

Abstract

DPGEN_param.json: Parameters for the active learning agent DPGEN (for training SCAN model) KDP_DP_Train.json & KDP_DW_Train.json: Training parameters for the SCAN Deep Potential and Deep Wannier models KDP_DP_Script.sh & KDP_DW_Script.sh: Training scripts for the SCAN Deep Potential and Deep Wannier models KDP_DP_Model.pb & KDP_DW_Model.pb: The productive SCAN Deep Potential and Deep Wannier models. Tested with DeePMD-Kit v2.0.3 DPGEN_param_vdwDF.json: Parameters for the active learning agent DPGEN (for training vdw-DF model) KDP_DP_vdwDF_Train.json: Training parameters for the vdw-DF Deep Potential model. KDP_DP_vdwDF_Model.pb: The vdw-DF Deep Potential model.

Cited by

• Intrinsic structure of relaxor ferroelectrics from first principles

Related

• The isotope-effect in the phase transition of KDP: New insights from ab initio path-integral simulations
• Interplay between proton ordering and ferroelectric polarization in H-bonded KDP-type crystals
• The macroscopic quantum behavior of protons in the KHCO₃ crystal: Theory and experiments
• Self-trapped holes (small polarons) in ferroelectric KH 2 PO 4 crystals
• Electrocaloric effect in KH₂PO₄