A high-throughput computational method and screening system for catalytic materials

Abstract

The present application relates to the field of catalytic material research and development, and particularly relates to a catalytic material high-throughput calculation method and screening system. The method comprises the following steps: S1, setting configuration information of catalytic material high-throughput calculation, wherein the configuration information comprises project calculation information, initial structure file, calculation control file and external calculation resource information; S2, concurrently completing multiple high-throughput calculations based on the configuration information; the screening system adopts a micro-service architecture, wherein the micro-service architecture comprises a registration center module, an input file generation service module, a Web service module, a calculation scheduling service module, a calculation execution service module and a result collection service module, each module is highly cohesive and lowly coupled, and each module calls each other, so that the normal operation of the entire program is realized. The present application realizes multiple job concurrent automatic calculation according to the characteristics of the catalyst material, and improves the efficiency of simulation calculation of a large number of catalytic materials.

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