Eliasson, Henrik and Wang, Fangjinhua and Wang, Xi and Baráth, Dániel and Pollefeys, Marc and Erni, Rolf (2026) Morphology prediction of small nanoparticles in any orientation from single electron micrographs. NPJ COMPUTATIONAL MATERIALS, 12 (1). ISSN 2057-3960 10.1038/s41524-026-02114-w

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Abstract

Accurate and automated data analysis for transmission electron microscopy will enable new high-throughput experiments that can reveal atomic-scale structure–property relationships for many functional materials. A key challenge in this pursuit is scalable three-dimensional structure prediction from single two-dimensional images. Existing tomographic and atom-counting approaches require either high electron doses, complex acquisition schemes, or the object in specific orientations, limiting experimental design. Here, we introduce a diffusion-based generative workflow that predicts the three-dimensional morphology of nanoscale objects directly from a single scanning/transmission electron micrograph. Applied to sub-5 nm platinum nanoparticles on ceria, it successfully predicts reasonable structures across diverse particle morphologies and imaging orientations. Combined with automated data acquisition in operando experiments, we believe techniques like this could be an essential part in relating ensemble-level structural variation and dynamics with performance, particularly fitting for heterogeneous catalysis.

Item Type:	Article
Subjects:	Q Science > QA Mathematics and Computer Science > QA75 Electronic computers. Computer science / számítástechnika, számítógéptudomány
Divisions:	Machine Perception Research Laboratory
SWORD Depositor:	MTMT Injector
Depositing User:	MTMT Injector
Date Deposited:	25 Sep 2026 09:09
Last Modified:	25 Sep 2026 09:09
URI:	https://eprints.sztaki.hu/id/eprint/11157

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