knc6/diffractgpt_mistral_chemical_formula

DiffractGPT: Atomic Structure Determination from X-ray Diffraction Patterns Using a Generative Pretrained Transformer

GitHub: https://github.com/atomgptlab/atomgpt

Web app: https://atomgpt.org/xrd

Example colab notebook

Dataset: https://huggingface.co/datasets/knc6/diffractgpt_jarvis_dft

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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Framework versions

• PEFT 0.11.1