JAMIP:an artificial-intelligence aided data-driven infrastructure for computational materials inform

来源 :科学通报(英文版) | 被引量 : 0次 | 上传用户:chaohushixi
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
Materials informatics has emerged as a promisingly new paradigm for accelerating materials discovery and design.It exploits the intelligent power of machine learning methods in massive materials data from experiments or simulations to seek new materials,functionality,and principles,etc.Developing special-ized facilities to generate,collect,manage,learn,and mine large-scale materials data is crucial to mate-rials informatics.We herein developed an artificial-intelligence-aided data-driven infrastructure named Jilin Artificial-intelligence aided Materials-design Integrated Package (JAMIP),which is an open-source Python framework to meet the research requirements of computational materials informatics.It is inte-grated by materials production factory,high-throughput first-principles calculations engine,automatic tasks submission and monitoring progress,data extraction,management and storage system,and artifi-cial intelligence machine learning based data mining functions.We have integrated specific features such as an inorganic crystal structure prototype database to facilitate high-throughput calculations and essen-tial modules associated with machine learning studies of functional materials.We demonstrated how our developed code is useful in exploring materials informatics of optoelectronic semiconductors by taking halide perovskites as typical case.By obeying the principles of automation,extensibility,reliability,and intelligence,the JAMIP code is a promisingly powerful tool contributing to the fast-growing field of computational materials informatics.
其他文献
Ferroptosis is an iron-dependent form of cell death character-ized by an accumulation of lipid peroxides.A growing body of recent evidence supports the notion that ferroptosis plays an important role in mediating a wide variety of cellular processes in di
期刊
Diminishing petroleum reserves,together with emerging envi-ronmental concerns on the sustainability of the modern chemical industry,have triggered the research on diversifying raw materials,developing green processes,and producing value-added products.Thi
期刊
Arctic sea ice plays an essential role in regional and global cli-mate by dynamic processes and feedbacks associated with its high reflectivity,thermal insulation especially in presence of snow cover,and brine rejection [1].Both observations and model sim
期刊
Citation is the basis of many quantitative measures aimed at evaluating the achievements of different research bodies (e.g.,insti-tutions and scholars) [1].Many methods have been proposed recently for citation distribution analysis to find papers with mea
期刊
Recently,the hidden charm tetraquark states Zcs(3985) and Zcs(4000) with strangeness were observed by the BESⅢ and LHCb collaborations,respectively,which are great breakthroughs for exploring exotic quantum chromodynamics (QCD) structures.The first and fo
Metamaterials with higher-order topological band gaps that exhibit topological physics beyond the bulk-edge correspondence provide unique application values due to their ability of integrating topological boundary states at multiple dimensions in a single
二维材料是近年来材料科学和凝聚态物理学的前沿研究方向.在众多的二维材料中,黑磷(black phosphorus,BP)因其独特的带隙、优异的光学和电学性质、各向异性等特性而受到研究人员的广泛关注.如何可控制备二维薄层BP是该领域的难题之一.本工作系统研究了基底对BP生长的影响,结果表明金基底对BP的生长具有重要促进作用.在此基础上,使用镀有金薄膜的硅基底为生长衬底,通过设计限域生长空间和调控温度梯度,在全新的生长体系中实现了BP纳米片的直接生长,并探讨了其生长机理.本研究所报道的结果为实现二维薄层BP的
During eukaryotic transcription,the nascent RNA molecules are processed and packed into RNA-protein particles,termed messen-ger ribonucleoparticles(mRNPs)[1].
期刊
Significant progress has been witnessed in the development of organic solar cells (OSCs) with power conversion efficiency (PCE)over 18% due to the tremendous breakthrough of non-fullerene fused-ring small molecule acceptors (SMAs) in recent years [1-3].Al
期刊
Engineering lattice models with tailored inter-site tunnelings and onsite energies could synthesize essen-tially arbitrary Riemannian surfaces with highly tunable local curvatures.Here,we point out that discrete synthetic Poincaré half-planes and Poincaré