Researchers from the University of Reading and University College London have developed CrystaLLM, an AI model designed to predict how atoms arrange themselves in crystal structures. This tool uses techniques similar to language models, learning patterns from millions of existing crystal structure descriptions instead of relying on computationally intensive physical simulations. Without being explicitly taught physics or chemistry, CrystaLLM infers rules about atomic arrangements and crystal shapes. It successfully generates realistic crystal structures, even for unfamiliar materials. The system, detailed in Nature Communications, aims to accelerate material discovery for applications like solar panels, batteries, and semiconductors. A free online platform is available for researchers to integrate CrystaLLM into their workflows.
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Virtual Lab Inc., the parent company of the Materials Square platform
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