結晶学における可視化ソフトウェアの開発と応用例

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  • Development of Crystallographic Visualization Software and its Application
  • ケッショウガク ニ オケル カシカ ソフトウェア ノ カイハツ ト オウヨウレイ

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Features of the three-dimensional (3D) visualization software VESTA and a program for maximum entropy method (MEM) analysis Dysnomia are reviewed. VESTA has a unique feature to simultaneously visualize crystal, volumetric and morphology data. Multiple numbers of crystal structure data can be overlaid and compared in the same 3D space. Two examples of how these features are utilized in the X-ray crystallographic study are presented. In Dysnomia, several new features are implemented for improvement of the results of MEM analysis and better performance of calculation. New features in the latest version of VESTA are also explained, and some thoughts on the future of crystallographic visualization software are discussed.

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