Fig. 5: Methods to represent the crystal structure. | npj Computational Materials

Fig. 5: Methods to represent the crystal structure.

From: Identifying MOFs for electrochemical energy storage via density functional theory and machine learning

Fig. 5

a Alternative crystal representations. Top: a crystal unit cell indicating the Bravais vectors (blue) and base (pink). Bottom: illustration of one shell of the discrete partial radial distribution function with α and β representing different atom types. Reproduced with permission from ref. 176 Copyright 2014 American Physical Society. b Schematic representing the construction of the Property-Labelled Materials Fragments (PLMF). Reproduced with permission from ref. 179 Copyright 2017 Authors, licensed under a CC BY license. c Schematic construction of the crystal graph with node vectors representing atoms and edge vectors representing bonds. Reproduced with permission from ref. 180 Copyright 2018 American Physical Society.

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