Screening outstanding mechanical properties and low lattice thermal conductivity using global attention graph neural network

Energy and AI(2023)

引用 2|浏览9
暂无评分
摘要
•Global attention graph neural network model was trained for 5 mechanical properties.•Mechanical properties of 775,947 structures from the million-scale open quantum material database were predicted in search of materials with ultrahigh hardness.•2 previously unreported super hard materials were identified.•Bulk modulus was used for screening low lattice thermal conductivity materials.
更多
查看译文
关键词
Graph neural network,Machine learning,Mechanical properties,Ultrahigh hardness,Lattice thermal conductivity,DFT calculations,Novel material discovery
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要