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Showing 2025 · cond-mat.mtrl-sciShow all
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cond-mat.mtrl-sci2025★ 9 cited
Iterative charge equilibration for fourth-generation high-dimensional neural network potentials
Emir Kocer, Andreas Singraber, Jonas A. Finkler +4
Machine learning potentials (MLP) allow to perform large-scale molecular dynamics simulations with about the same accuracy as electronic structure calculations provided that the se…
cond-mat.mtrl-sci2025★ 4 cited
The critical role of entropy in glass transition kinetics
Lijian Song, Meng Gao, Juntao Huo +3
Glass transition is a reversible transition that occurs in most amorphous materials. However, the nature of glass transition remains far from being clarified. A key to understand t…