Title:
結晶材料解析装置、結晶材料解析方法、及び結晶材料解析プログラム
Document Type and Number:
Japanese Patent JP7388217
Kind Code:
B2
Abstract:
A crystalline material analysis device includes: a graph creation unit that creates a loop graph that has intra-cell nodes that indicate atoms in one unit cell of a crystalline material, an intra-cell edge that indicates a chemical bond between atoms in the unit cell, and a loop edge that indicates the chemical bond, which is virtual, between atom X in the unit cell and atom Y in the unit cell corresponding to atom Y' in an adjacent unit cell that is adjacent to the unit cell, in which the atom Y' has the chemical bond with the atom X; and an analysis unit that analyzes the crystalline material by using the graph.
Inventors:
Tomoshu Kurita
Mari Oobuchi
Mari Oobuchi
Application Number:
JP2020018085A
Publication Date:
November 29, 2023
Filing Date:
February 05, 2020
Export Citation:
Assignee:
富士通株式会社
International Classes:
G16C20/30; G16C20/80
Other References:
Tian Xie, et al.,Crystal Graph Convolutional Neural Networks for Accurate and Interpretable Prediction of Material Properties,Physical Review Letters [online],2018年06月08日,Vol.120,Pages. 145301-(1-7),[検索日:2023年7月31日],
Daniel Schwalbe-Koda, et al.,Graph similarity drives zeolite diffusionless transformations and intergrowth,MIT Open Access Articles [online],2019年11月,Pages.1-8,[検索日:2023年7月31日],
Daniel Schwalbe-Koda, et al.,Graph similarity drives zeolite diffusionless transformations and intergrowth,MIT Open Access Articles [online],2019年11月,Pages.1-8,[検索日:2023年7月31日],
Attorney, Agent or Firm:
Tadashige Ito
Tadahiko Ito
Koichi Hirota
Tadahiko Ito
Koichi Hirota
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