Multi-scale integrated visual high-flux automatic calculation process and data intelligent system

Abstract

The invention belongs to the field of material genetic engineering, multi-scale simulation and material big data, and relates to a multi-scale integrated visual high-flux automatic calculation processand data intelligent system, which comprises a material modeling system, a scientific calculation system, a server configuration system, a data storage system, a data analysis system and an artificial intelligence system. According to the method, an automatic construction method of a material complex model, various material calculation simulation methods with different scales, various types of material databases, a material performance analysis technology and a data mining technology based on artificial intelligence are combined, and 1000-magnitude material high-flux calculation simulation can be automatically carried out; material calculation simulation of multiple scales such as an electronic scale, an atomic scale, a molecular scale and a mesoscopic scale can be carried out, and errorspossibly occurring in the calculation process can be automatically corrected; all calculated structural data, intermediate metadata and result data can be stored in various types of material databases, so that a user can conveniently inquire and carry out data mining analysis.

Description

technical field [0001] The invention belongs to the fields of material genetic engineering, multi-scale simulation and material big data, and relates to a multi-scale integrated and visualized high-throughput automatic calculation process and data intelligence system (Artificial Learning and Knowledge Enhanced Materials Informatics Engineering), referred to as ALKEMIE system. Background technique [0002] In the case of unknown chemical composition and performance relationship of materials, new materials with certain special functions are often discovered after lengthy trial and error correction. With the rise of computational materials science and the rapid development of computing power and technology, conventional wisdom is changing. In order to accelerate the research and development of new materials, it is crucial to develop high-throughput automatic process material integration calculation methods and data management intelligent systems suitable for multi-scale visuali...

AI Technical Summary

Problems solved by technology

[0003]At present, the commonly used high-throughput computing process framework, such as The Materials Project: A materials genome approach to accelerating materials innovation[J](APL Mater .2013,1(1):011002), AFLOW: An automatic framework for high-throughput materials discovery[J] published by Curtarolo S et al. (Computational Materials Science.2012,58:218-26), AiiDA published by Pizzi G et al. :automated interactive infrastructure and database for computational science[J](Computational Materials Science.2016,111:218-30) and Materials Design and Discovery with High-Throughput Density Functional Theory: The Open QuantumMaterials Database(OQMD)[J] published by Saal JE et al. ] (Jom.2013,65(11):1501-9), etc., although a simple calculation process and a large number of material databases have been established, there are still the following problems: 1) It does not have multi-level and multi-scale calculation and simulation functions, It can only simulate a single-scale calculation software; 2) It does not have the function of automatically constructing complex crystal structure models; 3) It requires users to have certain professional basic knowledge, Linux command line operation experience and basic programming ability; 4) It cannot be realized High-throughput automatic operation still requires cumbersome and complex processes such as manual input of models, configuration parameters, and data processing; 5) does not have a multi-type and multi-purpose material database; 6) does not have the functions of automatic data retrieval, analysis, and visual mapping ; 7) Does not have artificial intelligence data mining function; 8) Does not have visual operation interface and automated operation process, etc.

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