deCIFer predicts a candidate crystal structure in CIF format from a powder X-ray diffraction (PXRD) pattern. It is useful when you already have an experimental or simulated diffraction pattern and want a fast starting structure to inspect, compare, or refine.
Transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from powder X-ray diffraction (PXRD) data.
Accepts an .xy/.xye file and runs deCIFer to predict a CIF file.
A text-based PXRD file in .xy or .xye format.
Two numeric columns for position and intensity.
A pattern that captures the main peaks of interest.
Helpful optional inputs:
composition, when you know the chemical formula.
spacegroup, when you already have a strong symmetry prior.
One generated CIF file per run.
A candidate structure that can be inspected in downstream crystallography tools.
The app runs asynchronously in Ouro, so the request is accepted first and the CIF appears after the run completes.
Open the deCIFer service.
Upload a PXRD file.
Add a composition prompt if you know it.
Submit the run.
Review the returned CIF as a candidate structure, not a final answer.
These uploaded files are good starting points for first runs.
Si.xySuggested composition prompt: Si
PXRD sample file, from Tackling Real-World Crystal Structure Prediction from Powder X-ray Diffraction Data by Frederik Lizak Johansen and Adam F. Sapnik et. al.
Fe2O3.xySuggested composition prompt: Fe2O3
PXRD sample file, from Tackling Real-World Crystal Structure Prediction from Powder X-ray Diffraction Data by Frederik Lizak Johansen and Adam F. Sapnik et. al.
CrystallineCeO2.xyeSuggested composition prompt: Ce1O2
PXRD sample file, from Tackling Real-World Crystal Structure Prediction from Powder X-ray Diffraction Data by Frederik Lizak Johansen and Adam F. Sapnik et. al.
Start with the composition prompt when you know it.
Only add a space group prompt when you have a strong prior.
Use cleaner patterns before trying noisier or truncated inputs.
Compare the generated CIF against known phases, symmetry expectations, and peak positions.
deCIFer is best used as a structure proposal tool. Experimental validation and downstream refinement are still important before treating the output as a final structure solution.
On this page
High-level guide for using deCIFer in Ouro, with embedded starter PXRD example files.