高通量自动流程集成计算与数据管理智能平台及其在合金设计中的应用

王冠杰, 李开旗, 彭力宇, 张壹铭, 周健, 孙志梅

High-Throughput Automatic Integrated Material Calculations and Data Management Intelligent Platform and the Application in Novel Alloys

WANG Guanjie, LI Kaiqi, PENG Liyu, ZHANG Yiming, ZHOU Jian, SUN Zhimei

图2 ALKEMIE2.0系统架构

Fig.2 The architecture of ALKEMIE2.0 (GUI—graphical user interface, SSH—secure shell, AI—artificial intelligence, DOS—density of state, DFT—discrete Fourier transform, I/O—imput and output)