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

Abstract

The invention relates to an automatic collecting and processing method and system for high-throughput material calculation data so as to rapidly acquire the physicochemical properties of a target material and automatically store the physicochemical properties. The method includes the steps that a first-principle calculation process is constructed; first-principle calculation is conducted on massive acquired crystal structure data of the target material according to the calculation process; first-principle calculation results are obtained through automatic collection; data sources in the results are judged and analyzed, and the first-principle calculation results are classified and normalized, so that more physicochemical properties are obtained and automatically stored in a classified mode in real time. The method and system are also applicable to normalization of massive existing first-principle calculation data of a user and acquisition of the physicochemical properties of a material. By means of the method and system, more physicochemical properties of the target material can be obtained; besides, fast and automatic acquisition and centralized and unified management of the physicochemical properties of the material are achieved, and multiplexing and sharing of the first-principle calculation data are improved.

Description

technical field [0001] The invention relates to the field of material genetic engineering, in particular to a method and system for automatic collection and processing of high-throughput material calculation data, so as to quickly obtain and automatically store the physical and chemical properties of target materials. Background technique [0002] At present, after the user completes the first-principle calculation of the material, he still needs to log in to the computing cluster to download the result file to the local computer for manual data processing and analysis, so as to obtain the physical and chemical properties of the material. When the user processes the first-principles calculation result file, he needs to manually log in and download the calculation result, and then import the physical and chemical property data he is interested in from the related calculation result file, such as energy band, density of state, elastic constant or medium Electric constants, etc...

AI Technical Summary

Problems solved by technology

For physical and chemical property data that can only be obtained through multiple first-principle calculations, such as state equations and diffusion coefficients, the acquisition process will become very complicated

At the same time, after many users perform first-principle calculations and data analysis, these data are abandoned in the user's local computer, not only cannot be reused, but also easily lost

At present, there is a lack of automated and standardized material calculation data processing methods and systems

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