Welcome to checkCIF-DFT Server
checkCIF-DFT is a tool for verification of experimental or theoretical crystal structures using machine-learning interatomic potentials (MLIPs) and DFT methods. Upload a CIF file to analyze an input crystal structure by comparison with a geometrically optimized structure obtained using an MLIP or DFT method.
You can contact us by email: Michal Hušák - husakm@vscht.cz or learn more about us on our website: https://uchpel.vscht.cz.
What does checkCIF-DFT do?
CIF file upload – Upload a crystal structure in CIF format.
checkCIF-DFT analysis – Compare the input structure with its geometrically optimized model and evaluate structural differences.
HTML report generation – Generate an HTML report summarizing the analysis and highlighting potentially unusual structural features.
Get started
Upload a CIF file and select the analysis settings to run an automated checkCIF-DFT analysis. The analysis compares the input structure with a geometrically optimized structure calculated using the selected method. The comparison can reveal potentially problematic features of the input structure model. Before running the analysis, select the run mode, atom-filtering options and calculation method.