CrystaLLM-pi (AI-driven Prediction of Crystal Structure) Github Repository

Github repository for CrystaLLM-pi code - a generative model for producing plausible structures for crystalline materials. It can be run in several ways: de novo to generate a plausible material with no constraints; to propose a crystal structure for a given chemical composition; or to produce a structure that is consistent with a supplied X ray diffraction (XRD) pattern. The GitHub repository provides the full source code for users who wish to install and run it in their own environment.