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cond-mat.mtrl-sci2026
Finetuning-Free Diffusion Model with Adaptive Constraint Guidance for Inorganic Crystal Structure Generation
Auguste de Lambilly, Vladimir Baturin, David Portehault +4
Generative diffusion models have emerged as powerful tools for the discovery of inorganic crystal structures, yet steering their sampling process toward user-defined physical and c…
cond-mat.mtrl-sci2018
Simultaneous prediction of atomic structure and stability of nanoclusters in a wide area of compositions
S. V. Lepeshkin, V. S. Baturin, Yu. A. Uspenskii +1
We present a universal method for the large-scale prediction of the atomic structure of clusters. Our algorithm performs the joint evolutionary search for all clusters in a given a…