【摘要】 “大数据+无机化学”是一门新兴学科,是物质科学研究的重要工具,也是计算材料科学的未来形态.基于以上先进理念,我国近期建成了一套具有自主知识产权的无机材料科学数据库,名为Atomly材料数据库.本文详细介绍了Atomly材料科学数据的建设理念和应用实例,并着重介绍了数据库带来的与化学合成相关新方法,如无机材料热力学稳定性评估、化学反应路径推测、人工智能物性预测及大数据分析,希望Atomly数据库及相关的无机材料数据方法为领域带来广泛支撑和推进.更多还原

【Abstract】 “Big data + inorganic chemistry”, an emerging scientific discipline, creates new and important tools to futurize computational materials science. Leveraging this idea, Atomly is founded as a world-class inorganic materials database that is developed and based in China. This article presents the engineering details, demonstrates viable applications of the Atomly database, and primarily introduces the new tools and methodologies that are advancing the field of chemical syntheses, such as thermodynamic stability estimation, reaction path evaluation, artificial intelligenceguided property prediction, and big-data analysis. We hope that the Atomly database and innovative techniques can serve as useful tools to advance chemical science.更多还原