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Material Simulation Calculation Framework Based on GASpy

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    With the development of informatics and data science tools,the application of various computer sci? ence softwares in the field of material simulation calculation continues to increase. In order to speed up the screening of catalysts,a research on how to improve and enhance material screening based on information tools was carried out,and a first-principles-based high-throughput material integrated computing framework GASpy(Generalized Adsorption Simulator for Python)was introduced. The framework supports the automated process management of computing tasks,DFT(Density Functional Theory)calculations can be called with the help of Fireworks,and the calculation results and intermediate steps can be saved to the MongoDB database. The platform supports the dynamic binding with different high-performance computing clusters,and supports the generation and submission of largescale computing jobs. The platform also supports data extraction and automatic storage. GASpy is used to test the crystal structure obtained on the material website on Tianhe-1,optimize the crystal structure and calculate the ad? sorption energy. The results show that the combination of various informatics tools can achieve large-scale automated DFT material simulation calculations more flexibly and efficiently and has a good application prospect in the field of analog electrocatalysis.

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  • Online: March 04,2022
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