Dataset and results for paper:Data driven Virtual Material Analysis and Synthesis for Solid Electrolyte Interphases

DOI10.5281/zenodo.14044173Zenodo14044173MaRDI QIDQ6715968FDOQ6715968

Dataset published at Zenodo repository.

Deepalaxmi Rajagopal, Britta Nestler, Michael Selzer, Meysam Esmaeilpour, Wolfgang Wenzel, Helge Stein, Arnd Koeppe

Publication date: 6 November 2024

Copyright license: Creative Commons Attribution 4.0 International

Description

A data-driven strategy for virtual material analysis and synthesis enables the representation, characterization, and generation of solid electrolyte interphase (SEI) configurations based on kinetic Monte Carlo (KMC) simulations. A variational autoencoder (VAE) model, equipped with a property predictor, learns key features of 2D SEI configurations from selected samples. The model analyzes essential features at the bottleneck to assess how properties like thickness, porosity, density, and volume fraction influence learned data-driven characteristics. To improve classification, inputs to the VAE are conditioned with a reaction barrier set linked to specific SEI conditions, allowing for the generation of SEI configurations with customized physical properties.

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