Macro-Dipole-Constrainted Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical Interfaces

DOI

This is the data file associated with the publication: Macro-Dipole-Constrainted Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical Interfaces, https://doi.org/10.48550/arXiv.2510.01042. The Jupyter notebooks contained in notebooks.tar.gz are also available at: https://github.com/eisenforschung/SMILE

Identifier
DOI https://doi.org/10.17617/3.FSA883
Metadata Access https://edmond.mpg.de/api/datasets/export?exporter=dataverse_json&persistentId=doi:10.17617/3.FSA883
Provenance
Creator Jing Yang
Publisher Edmond
Publication Year 2026
OpenAccess true
Contact J.YANG(at)MPIE.DE
Representation
Language English
Resource Type Dataset
Version 1
Discipline Other