density matrix 1electronic structure 1functional groups 1lithium-metal electrolytes 1machine learning 1solvation shell analysis 1
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cond-mat.mtrl-sci2026
Meta-LegNet: A Transferable and Interpretable Framework for Surface Adsorption Prediction via Self-Defined Adsorption-Environment Learning
Yifan Li, Arravind Subramanian, Xiaoqing Liu +3
A central challenge in computational catalysis is the identification of low-energy and chemically plausible adsorption configurations, as these directly affect adsorption energies,…
cond-mat.mtrl-sci2024
Scalable Crystal Structure Relaxation Using an Iteration-Free Deep Generative Model with Uncertainty Quantification
Ziduo Yang, Yi-Ming Zhao, Xian Wang +6
In computational molecular and materials science, determining equilibrium structures is the crucial first step for accurate subsequent property calculations. However, the recent di…