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Frederik L. Johansen

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Open access Aug 2026

Tackling real-world crystal structure prediction from powder X-ray diffraction data

Crystal structure prediction (CSP) from powder diffraction data is a central challenge in materials chemistry. Machine learning (ML) models show promise, but most are trained on idealized simulated data, limiting reliability on real experiments. Here, we assess real-world behaviour using the previously published deCIFe...

Frederik L. Johansen, A. Sapnik, Erik B. Dam et al. · Digital Discovery · 0 citations