Design and Implementation of MIDIS by Materials Intelligent Design Integration Studio
|School||Huazhong University of Science and Technology|
|Keywords||Materials computation and design Python Plug-in platform Intelligentalgorithm|
Computer-assisted intelligent materials design is of great significance to thedevelopment of new functional materials. On the design mode based on traditionalcomputation materials package, the large amount of design model building, dataprocessing and parameter files generating are expected to be serious barrier, so anintegrated design platform which can promote the development of materials designautomation and intelligence is an urgency.The Materials Intelligent Design Integration Studio (MIDIS) is an integrated platformwhich contains both materials computation and parameter optimization. The Platform usesdynamic plug-in techniques, and implements system architecture of the platform andplug-in. All the functionality of the entire system are plug-ins, a new computing designsystem can be quickly built through the development of the serialization function set ofplug-ins. Using Python complete development, the platform is of good portability andversatility.For the task of materials computation and design, the platform design materialscomputation functional set of plug-ins. The set first analysis and transform the materialsmodel, complete the analysis and automatic configuration of the computation parameters.Corresponding computation process at all stages, by building computation scripts and dataprocessing scripts, the set automatically generate computation files and complete dataprocessing; Through standardized data processing format, providing a variety of dataanalysis module. Using task management module, the user can configure differenthardware platforms and methods of computation. Using loop algorithm and geneticalgorithm, it achieve the optimal design of the materials parameters. The entire set of plug-ins can automatically complete model transformation, parameter configuration,parameter computation, data processing and materials performance optimization, whichimprove the efficiency of the materials design.The intelligent platform is based on software package of SIESTA. It can completefirst-principles calculation of the properties of semiconductor materials, and can achievethe parameter optimization using loop algorithm and genetic algorithm, which promote thedevelopment of the materials design automation and intelligent to some extent.