PXRD-conditioned CrystaLLM-pi Web Application (AI-driven Prediction of Crystal Structure)

The CrystaLLM-pi web application provides an accessible, browser-based interface for generating crystalline structures using state-of-the-art generative AI. Users can quickly create candidate materials either from chemical composition alone or by combining composition with experimental X-ray diffraction (XRD) data. Designed for ease of use, the webapp enables interactive exploration of crystal structures without requiring local installation or machine learning expertise. Generated structures are returned in standard CIF format, making them ready for visualisation or downstream simulation, and supporting rapid integration into experimental and computational materials workflows.