We find that the crystal symmetry inherently follows a long-tailed distribution and evaluate 21 sequence learning models on SimXRD. The results indicate that existing neural networks struggle with low …

To benchmark advanced models and further their development, we are launching a Kaggle competition for space group classification. Participants are invited to upload their predictions based on the …

High resolution laser-based angle-resolved photoemission measurements have been carried out on Sb (111) single crystal.

Jan 22, 2025 · The authors evaluated 21 sequence models on their XRD dataset, testing both in-library and out-of-library classification scenarios. Their analysis revealed that current models struggle with …

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Dec 4, 2023 · In this paper, we implemented three main strategies to develop such a model. First, we generated an augmented synthetic dataset that is comparable to real experimental XRD data.

Fig. 2a shows the XRD pattern of the pure Sb material with a set of strong peaks indexed in accordance with the standard diffraction card.

ughput material development and discovery loops. Specifically, we propose a physics based data augmentation method that extends small, targeted experimental and simulated datasets, and …

XRD datasets to increase the eficiency of symmetry identification. They treat XRD patterns as sequences and im to classify them into specific crystal systems or space groups. More recent studies …

Experimental XRD pattern of a Li-rich layered oxide cathode was compared with simulated pattern generated using PysimXRD. The simulation incorporates multiphysical coupling, producing patterns …