Automatic acquisition and processing method and system for high-throughput material calculation data

Abstract

The invention relates to a high-throughput material calculation data automatic acquisition and processing method and system, and the system comprises an acquisition module which is used for acquiring data and transmitting the data to a processing module; the processing module is used for constructing an optimal target material crystal model; the calculation module is used for calculating to obtain first principle data of the target material; the judgment module is used for judging whether the data source of the first principle calculation result is a plurality of calculation processes or not; the analysis module is used for carrying out reliability analysis; the central control module is connected with the acquisition module, the calculation module, the judgment module and the analysis module, the physical and chemical property data, obtained by the central control module, of the target material is unreliable, the central control module adjusts modeling parameters of the target material, and the physical and chemical property data, obtained by the central control module, of the target material is inaccurate. And the central control module adjusts the physical and chemical property data of the target material.

Description

technical field [0001] The invention relates to the field of high-throughput materials, in particular to a method and system for automatic collection and processing of high-throughput material calculation data. Background technique [0002] At present, after the user obtains the basic physicochemical property data of the target material, he can only judge whether the obtained physicochemical property data is reliable based on relevant experience and references. If the parameters are manually adjusted, even if the obtained data on the physicochemical properties of the target material is reliable, it is impossible to judge whether it is accurate, thus affecting the understanding of the data on the physicochemical properties of the target material. [0003] Chinese patent ZL201610798431.6 discloses a method and system for high-throughput integrated computing and data management of materials genetic engineering, which is characterized in that the initial structure of the target ...

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Problems solved by technology

[0002] At present, when the user obtains the basic physical and chemical property data of the target material, he can only judge whether the obtained physical and chemical property data is reliable based on relevant experience and references. When the obtained target material physical and chemical property data is not reliable, the user needs to model the target material If the parameters are manually adjusted, even if the physical and chemical properties of the target material obtained are reliable, it is impossible to judge whether they are accurate, thus affecting the understanding of the physical and chemical properties of the target material

[0003] Chinese patent ZL201610798431.6 discloses a method and system for high-throughput integrated calculation and data management of material genetic engineering, which is characterized in that the initial structure of the target material is screened, and the user uploads or recommends calculation parameters and sets calculation resources. Combining the effective structure, calculation parameters and calculation resources to obtain the first-principle calculation results, the reliability and accuracy of the calculation results cannot be analyzed and adjusted.

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