Browsing by Subject "Ab-initio"
Now showing items 1-2 of 2
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Autonomous Symmetry Analysis and Structure Prototyping for Materials Discovery
(2019)The structure-property relationship is the foundation for materials modeling, predicting the behavior of compounds based on structural characteristics. With the advancement of ab initio methods and high performance computing, ... -
Machine Learning, Phase Stability, and Disorder with the Automatic Flow Framework for Materials Discovery
(2018)Traditional materials discovery approaches - relying primarily on laborious experiments - have controlled the pace of technology. Instead, computational approaches offer an accelerated path: high-throughput exploration and ...
