1-14. Construction and application of rare and precious metal material database platform and high-throughput calculation platform
Jing Feng1, XiaoYu Chong1, Bing Xiao2

1.Key Laboratory of Material Genetic Engineering, Kunming University of Science and Technology, Kunming, Yunnan, China
2.School of Electrical Engineering, Xi 'an Jiaotong University, Xi 'an, Shaanxi, China

Abstract: Compared with traditional databases, the database for materials genetic engineering has distinct features and functions. We have construct the first database platform and controlling system for materials genetic engineering of rare and precious metal. The platform can collect and accumulate the data from internet and the cloud data technology through data mining. There are more than 2,000,000 items data in the storage, including rare metals standard performance (brand, standard number, composition, mechanical properties, physical properties, etc.), information of articles, crystal structure data and related patents, the microstructure and phase diagram, etc. The metadata specifications have been established. The database platform can support the high-throughput calculations and high-throughput experiments. It can also realize visualization, automatic processing and data accumulation for massive data. Based on the data resources in the database platform, we construct the high-throughput calculation platform for rare and precious metals. The platform integrates the first-principles and thermodynamic calculation software, and is embedded with the machine learning algorithms. This platform set up the standard workflow for electronic structures, phonon spectrum, thermodynamic, mechanical and transport properties, which can reduce the threshold of calculations and perform the 104 tasks at the same time. The obtained data automatically push to the database platform. The data resources can be mined and modeled by machine learning techniques, and then explore the new material and new performance of rare and precious metal.

   稀贵金属材料数据库平台和高通量计算平台建设与应用

冯晶 1，种晓宇 1，肖冰 2 

1.昆明理工大学材料基因工程校重点实验室，昆明，云南，中国

2.西安交通大学电气工程学院，西安，陕西，中国 

摘要:材料基因工程专用数据库与传统数据库相比具有明显不同的特点和功能，我们搭建了首 个专门针对稀贵金属材料基因工程的数据库平台及管控系统。该平台能够从互联网、云数据技 术通过数据挖掘进行数据的收集积累。已入库数据资源 200 余万条，包括稀贵金属标准性能数 据(包含牌号、标准号、成分、力学性能、物理性能等)、期刊论文题录、晶体结构数据、相关 专利摘要、专业资讯、显微组织和相图等。建立了相关的元数据规范，同时支撑服务于高通量计算和高通量实验，实现海量数据的可视化、自动处理和数据积累。依托数据库平台数据资源， 我们搭建了稀贵金属材料的高通量计算平台。该平台集成了第一性原理和相图热力学计算软件， 嵌入了相关机器学习算法，同时建立了电子结构、声子谱、热力学、力学和输运性质的标准计 算工作流，降低了计算门槛并实现 104 量级任务的并发式计算，计算数据自动向数据库平台推送。 并将数据资源应用机器学习技术进行挖掘和建模，进而实现稀贵金属新材料、新性能的探索与发现。