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CRYSTAL: a multi-agent AI system for automated mapping of materials' crystal structures

  • Carla P. Gomes (a1), Junwen Bai (a1), Yexiang Xue (a1), Johan Björck (a1), Brendan Rappazzo (a1), Sebastian Ament (a1), Richard Bernstein (a1), Shufeng Kong (a1), Santosh K. Suram (a2), R. Bruce van Dover (a3) and John M. Gregoire (a2)...

We introduce CRYSTAL, a multi-agent AI system for crystal-structure phase mapping. CRYSTAL is the first system that can automatically generate a portfolio of physically meaningful phase diagrams for expert-user exploration and selection. CRYSTAL outperforms previous methods to solve the example Pd-Rh-Ta phase diagram, enabling the discovery of a mixed-intermetallic methanol oxidation electrocatalyst. The integration of multiple data-knowledge sources and learning and reasoning algorithms, combined with the exploitation of problem decompositions, relaxations, and parallelism, empowers AI to supersede human scientific data interpretation capabilities and enable otherwise inaccessible scientific discovery in materials science and beyond.

Corresponding author
Address all correspondence to Carla P. Gomes at and John M. Gregoire at
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Current address: Department of Computer Science, Purdue University, West Lafayette, IN 47907, USA.


Current address: Toyota Research Institute, Los Altos, CA 94022, USA.

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MRS Communications
  • ISSN: 2159-6859
  • EISSN: 2159-6867
  • URL: /core/journals/mrs-communications
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