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Science and Technology Partnerships and Outreach Directorate

Systems and Methods for Generating Phase Diagrams for Metastable Material States (ANL-IN-19-012)

This invention comprises a predictive machine learning framework that leverages high performance computing and high-level quantum calculations to predict, determine, and validate phase diagrams in chemical systems without any recourse to experimental info
Intellectual Property Available to License
US Patent 16/807,081
  • Systems and Methods for Generating Phase Diagrams for Metastable Material States (ANL-IN-19-012)

This invention introduces a new paradigm for materials science and solid-state chemistry by moving away from an explorative experimental synthesis, followed by phenomenological modeling approach, towards a predictive process by identifying phase space where metastable states occur from machine learning and first principles.