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  • SimXRD-4M: Big Simulated X-ray Diffraction Data Accelerate the . . .
    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-frequency crystal classifications
  • SimXRD-4M ICLR 2025 - GitHub
    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 testNOtgt data using their trained models Submit your results on the Leaderboard
  • opXRD: Open Experimental Powder X-Ray Diffraction Database
    We invite everyone working with experimental powder XRD to submit any data they would like to publicly share to the dataset, to further improve its utility and thus aid further developments in this field
  • Silicon XRD data | Kaggle
    X-ray diffraction (XRD) dataset featuring raw diffraction patterns and extracted crystallographic parameters Includes various material compositions with peak positions, intensities Useful for machine learning applications in materials science Data curated from experiments at our Lab at IIT Hyderabad
  • Powder diffraction crystal structure determination using generative . . .
    Here we introduce PXRDGen, an end-to-end neural network that determines crystal structures by learning joint structural distributions from experimentally stable crystals and their PXRD, producing
  • X-ray diffraction patterns of Sb powder and the nanocomposites: (a . . .
    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
  • SimXRD-4M: Big Simulated X-ray Diffraction Data and Crystal. . .
    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 rare crystal types and showed how different physical conditions affect model performance
  • SBGrid Data Bank
    X-Ray Diffraction data from Rv0097 G204F variant with vanadyl and CABA bound, source of 9PAU structure Native dataset Data DOI: 10 15785 SBGRID 1223 | PDB ID 9PAU: RCSB PDBe | Published: 2 Dec 2025 Drennan Laboratory, Massachusetts Institute of Technology
  • SimXRD-4M: Big Simulated X-ray Diffraction Data and Crystal Symmetry . . .
    In this work, we present a novel XRD simulation method (Appendix B 4) that incorporates comprehensive physical interactions Using this method, we developed SimXRD, the largest open-source and physically detailed dataset aimed at advancing this interdisciplinary field
  • Tutorial on Powder X-ray Diffraction for Characterizing Nanoscale . . .
    Simulated powder X-ray diffraction patterns for wurtzite CdS spherical particles of different sizes that range from 1 μm to 1 nm The inset shows the 1, 2, and 5 nm XRD patterns on an expanded y -axis scale for clarity





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