基于材料基因组计划的计算和数据方法

 材料基因组计划的核心理念，是通过计算、数据和实验“三位一体”的方式，变革传统的主要基于经验和实验的“试错法”材料研发模式，把发现、开发、生产和应用新材料的速度提高到目前的两倍。它旨在建立一个新的以计算模拟和理论预测优先、实验验证在后的新材料研发文化，从而取代现有的以经验和实验为主的材料研发的模式。本文论述如何通过计算和数据的方法加快新材料研发，介绍帮助加快新材料发现的高通量集成计算基础平台和软件框架MatCloud。

Computational and data management based on Material Genome Initiative

The core philosophy of Material Genome Initiative is the transition of the way of new material design from traditional"try-anderror"approach to the in-silico material design approach which employs intensive computing and material informatics. It aims to speed up discovery, development, production and deployment of new material two times faster than it is now. It means a culture shift of the material discovery, development and deployment:simulation and prediction first, followed by the experiment. This paper depicts how computational approach and informatics can discover new materials. A high throughput computational material platform and software framework, namely, MatCloud, is discussed.