Ouro will include this asset when running the route.
How to read column 1 of the PXRD file. 'q' is scattering vector Q in Å⁻¹. '2theta' is diffraction angle in degrees (converted to Q with wavelength). 'auto' treats files that start near 0 as Q and wider lab-style scans as 2θ.
How many generation attempts to try. The published protocol uses many draws. Must be between 1 and 8.
Upper Q bound kept from the PXRD pattern, applied after 2θ→Q conversion. Must be between 0.1 and 12.
Lower Q bound kept from the PXRD pattern, applied after 2θ→Q conversion. Must be between 0 and 10.
Space group prompt, for example Fm-3m
X-ray wavelength in Å for 2θ inputs. Defaults to Cu Kα (1.5406) when the file is treated as 2θ. Must be between 0.1 and 3.
Strongly recommended chemical formula prompt, for example Na1Cl1 or Ce4O8. Without it the model often invents chemistry even when the cell is right.
Sampling randomness during generation. Must be between 0.1 and 2.
Maximum length of the generated CIF. Must be between 512 and 4096.
Accepts an .xy/.xye file and runs deCIFer to predict a CIF file. Column 1 may be Q (Å⁻¹) or 2θ (degrees); 2θ is converted to Q before cropping. Pass composition when known.
Part of service
deCIFer API
Execution
Usage