GitHub: https://github.com/atomgptlab/atomgpt
Web app: https://atomgpt.org/xrd
Example colab notebook
Reference: Choudhary, K. (2025). DiffractGPT: Atomic Structure Determination from X-ray Diffraction Patterns Using a Generative Pretrained Transformer. The Journal of Physical Chemistry Letters, 16, 2110–2119.
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