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• W4220880749 abstract "A new graph-based order parameter is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system, and is transferable to all structural geometries. Three sets of data are used to validate both the generalizability and accuracy of the algorithm: (1) liquid lithium configurations spanning up to 300 GPa, (2) condensed phases of carbon along with nanotubes and buckyballs at ambient and high temperature, and (3) a diverse set of aluminum configurations including surfaces, compressed and expanded lattices, point defects, grain boundaries, liquids, nanoparticles, all at non-zero temperatures. The aluminum configurations are also compared to existing characterization methods for both speed and accuracy. Our order parameter uniquely classifies every configuration and outperforms all crystalline order parameters studied here, opening the door for its use in a multitude of complex application spaces that can require fine configurational characterization of materials." @default.
• W4220880749 created "2022-04-03" @default.
• W4220880749 creator A5006067066 @default.
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• W4220880749 date "2022-03-11" @default.
• W4220880749 modified "2023-10-14" @default.
• W4220880749 title "Efficient and universal characterization of atomic structures through a topological graph order parameter" @default.
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• W4220880749 doi "https://doi.org/10.1038/s41524-022-00717-7" @default.
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