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Figure 1
Logical architecture and information flow of NeuDiff Agent for TOPAZ single-crystal neutron diffraction. User queries are interpreted by the user interface and passed to the LLM core, which is conditioned by a model context manager (system prompt, neutron knowledge schema, chat history and tool-call logs). Facility documentation is incorporated through a retrieval module that assembles augmented context from curated sources. Scientific actions are executed through a constrained tool interface that invokes reduction, refinement and checkCIF validation, with inputs and outputs logged for audit and replay.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 59| Part 4| August 2026|
https://doi.org/10.1107/S1600576726004474
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