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cond-mat.mtrl-sci2026
FUCrIMODo: structure recovery from atomistic descriptors via multi-stage genetic algorithms
Louis Boehm, Martin Kuban, Claudia Draxl
Data-driven approaches to materials discovery rely on numerical representations of atomic structures as input for machine learning models. Inverting these descriptors - recovering…
cond-mat.mtrl-sci2026
An exciting approach to theoretical spectroscopy
Martí Raya-Moreno, Alexander Buccheri, Noah Alexy Dasch +27
Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a var…