Docker Container of CrystaLLM-pi (AI-driven Prediction of Crystal Structure)

Docker container for CrystaLLM-pi - 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 Docker container provides a ready made environment for running CrystaLLM-pi locally. It bundles all required dependencies and configuration so users can run the model without setting up the software stack themselves, making it easier to test the tool, reproduce results, or integrate it into existing workflows.