AI helps complete crystal structures, opening new paths for material discovery

AI shows flaws and adds atoms. PIC COURTESY/Modena University

An AI model can reconstruct missing atoms in crystal structures with 97 per cent success. The method developed by a team of researchers focuses on filling missing positions in structures already known experimentally.

Completing these could make new materials available for simulation or to substantially improve existing models, supporting searches for properties useful in creating new superconductors.

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