Resolving the solvation structure and transport properties of aqueous zinc electrolytes from salt-in-water to water-in-salt using neural network potential

This database contains the neural network potential (NNP) model and training data for aqueous ZnCl₂ solutions from 1 m to 30 m. The NNP model can be used to compute total energies and atomic forces, with one of its major applications being large-scale molecular dynamics (MD) simulations. The model was trained using DeePMD-kit v2.2.1, with training data generated through an active learning approach implemented in DP-GEN. The energies and forces in the training set were obtained from density functional theory (DFT) calculations using the SCAN exchange-correlation functional performed using Quantum ESPRESSO. Further details on the ab initio calculation procedures and model training methodology are available in the associated manuscript (see reference below).

Identifier
Source https://archive.materialscloud.org/record/2025.37
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2589
Provenance
Creator Cao, Chuntian; Zhang, Chunyi; Wu, Xifan; Carbone, Matthew R.; van Dam, Hubertus; Yoo, Shinjae; Lu, Deyu
Publisher Materials Cloud
Publication Year 2025
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering