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Title: Using AI to determine Space Groups from Powder Diffraction Using Over 1,000,000 Patterns

ORAL

Abstract

Neutrons and x-rays are excellent probes of the structures of materials. Modern instruments are generating increasing data volumes. With current technologies, structural classification from powder diffraction is manually intensive: one must precisely index peaks to get a reasonable starting point for space group determination, which is also labor intensive. In this talk, we explore the ability to use neural networks to classify the space group and Bravais lattices of materials based on their powder diffraction patterns. We extend upon previous work by increasing the data volume we use for model training and testing. We also carefully consider the effects of instrument resolution, duplicate entries in databases, radiation type, etc.

Presenters

  • Elizabeth J Baggett

    Boston College

Authors

  • Elizabeth J Baggett

    Boston College

  • Edward Friedman

    Wheaton High School (Silver Spring, MD)

  • William Ratcliff

    NIST and UMD (Department of Physics, Department of Materials Science and Engineering)