Author

J. Neugebauer

3 papers indexed here

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Review Open access Sep 2026

Toward Full Interoperability in Materials Science: Integrating Workflows With Knowledge Graphs

Interoperability is a central challenge in modern materials science as scientific workflows increasingly need to integrate heterogeneous computational methods, experimental infrastructures, data platforms, and AI‐assisted systems. This perspective presents interoperability concepts from European digitalization initiati...

Jan Janssen, Osamu Waseda, Bernd Bayerlein et al. · Advanced Engineering Materia... · 0 citations

Preprint Jul 2026

Computing binary alloy phase diagrams with explicit configurational and vibrational entropy

Phase stability in multicomponent solid solutions depends on configurational entropy beyond the ideal mixing limit, but capturing it together with vibrational entropy within the same atomistic framework remains challenging. Here, we extend non-equilibrium thermodynamic integration to composition-dependent transformatio...

Sarath Menon, M. Poul, T. Hickel et al. · 1 citation

Preprint Jul 2026

Data-Efficient Training of Linear ACE Potentials through Leverage-Guided Subset Selection of ASSYST Structure Pools

It is demonstrated that descriptor-space-guided, label-free subsampling can significantly reduce DFT workload for linear ACE models trained on ASSYST structure pools without degrading defect-level fidelity.

Aynour Khosravi, M. Poul, J. Neugebauer et al. · 0 citations