Science and Technology Partnerships and Outreach
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.