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Fit with the AI assistant

The app has an AI assistant built in. Give it a structure and a measured pattern and ask it to fit the structure: it asks for what the files do not say, then sets up the project and fits it in stages, as the tutorials do by hand. This page follows one run on La₀.₅Ba₀.₅CoO₃ measured on HRPT, the case of the La₀.₅Ba₀.₅CoO₃ on HRPT tutorial.

Get the two files

Download them from EasyDiffraction's collection:

Open and connect

The assistant needs the desktop app and a ChatGPT account (see AI assistant). Open it with the robot button in the toolbar and connect.

Open the assistant from the toolbar

Connect ChatGPT

Show actions

With Show actions on, the app shows each action the assistant takes as it works, on the control it uses. This run leaves it off, so the assistant works in the background and reports in the chat.

The assistant is connected; Show actions is off

Ask for the fit

Attach both files with the + button, ask it to fit the crystal structure, and send. The app asks before it shares the project and the files.

Attach the two files and ask for the fit

Approve sharing the project information and the files

Answer its question

The pattern does not say which radiation or wavelength was used, so the assistant asks. Answer, and it fits the structure.

The assistant asks what the files do not say

Answer, and the assistant fits the structure

The fitted pattern on Analysis

What it did

It asked whether the data were neutron or X-ray and for the wavelength, built the project from the two files, fitted in stages and shared one displacement between La and Ba. It ended at a = 3.890787(37) Å, within the tutorial's result, with La/Ba B iso 0.410(34) Ų against the tutorial's 0.55(6) Ų, Rwp 6.91 % and reduced χ² 1.19, freeing 32 parameters where the tutorial frees 15. Its last step, saving the project, returned no confirmation. Tried with gpt-6.1-sol on 2026-11-09; another run can take other steps, so check the result against the La₀.₅Ba₀.₅CoO₃ on HRPT tutorial.