CrystaLLM-π
Crystal structure generation
Webapp
GitHub
Paper
Usage Guide

Prepare inputs, submit a request, and review the generated structure.

The webapp supports composition-based structure generation with optional space group, Z, and diffraction constraints. Peak-picked XRD files can be supplied in several common text-based formats, with optional wavelength selection.

Open the webapp

Typical workflow

1
Enter a reduced composition

Use a reduced formula such as PbTe, TiO2, or Bi2Se3.

2
Add optional crystallographic constraints

Specify Z and a space group when that information is available.

3
Add an XRD file if required

Upload a peak-picked diffraction pattern, or load the bundled TiO2 rutile demo, and expand the advanced options only when you need a non-default wavelength.

4
Inspect the result

Review the request summary, open the CIF text, explore the structure viewer, and download the generated CIF.

Required input

Composition is the only required field. Enter the reduced formula for the target composition.

Examples: PbTe, TiO2, CsPbI3

Optional crystallographic constraints

  • Z: formula units per unit cell
  • Space group: choose from the provided list when known
  • XRD file: add diffraction information to guide structure generation
  • Demo pattern: load the bundled TiO2 rutile example for a quick test

XRD file guidance

The XRD upload control accepts text-based peak-picked patterns in the following formats:

Supported extensions Expected content Notes
.csv, .xy, .dat, .txt Peak-picked two-column diffraction data, typically 2θ and intensity Use the advanced options only when needed.
The web interface expects a peak-picked pattern. Raw diffraction reduction and peak extraction should be completed before upload.
A bundled TiO2 rutile demo pattern can be loaded from the example actions on the homepage when you want to try the interface without a local file.

Advanced XRD options

The XRD card includes an Advanced XRD options toggle. This section is hidden by default.

  • Cu Kα is the default wavelength
  • Mo Kα and Co Kα are available as presets
  • Custom wavelength can be entered directly when required

Preview and file handling

After upload, the webapp validates the file, shows the filename and preview, and makes the saved diffraction file available to the generation workflow.

Clearing the upload removes the saved file and resets the XRD section.

Results and output

After a successful run, the results panel provides:

  • a request summary
  • cell parameters when available
  • a 3D structure viewer
  • downloadable CIF output
  • an expandable section for the CIF text

First test submission

  1. Open the application
  2. Enter PbTe as the composition
  3. Leave the optional fields blank
  4. Click Generate CIF

This is the simplest way to verify that the web interface and service configuration are working correctly.

Second test with diffraction input

  1. Enter a reduced composition such as TiO2
  2. Upload a peak-picked XRD file
  3. Expand Advanced XRD options only if you need to set the wavelength
  4. Submit the request and confirm that the preview and generated output are shown