Python(编程语言)
计算机科学
工作流程
吞吐量
软件部署
计算科学
开源
接口(物质)
超级计算机
纳米技术
分布式计算
软件
软件工程
材料科学
数据库
程序设计语言
并行计算
操作系统
最大气泡压力法
气泡
无线
作者
Kiran Mathew,Arunima K. Singh,Joshua J. Gabriel,Kamal Choudhary,Susan B. Sinnott,Albert V. Davydov,Francesca Tavazza,Richard G. Hennig
标识
DOI:10.1016/j.commatsci.2016.05.020
摘要
A Materials Project based open-source Python tool, MPInterfaces, has been developed to automate the high-throughput computational screening and study of interfacial systems. The framework encompasses creation and manipulation of interface structures for solid/solid hetero-structures, solid/implicit solvents systems, nanoparticle/ligands systems; and the creation of simple system-agnostic workflows for in depth computational analysis using density-functional theory or empirical energy models. The package leverages existing open-source high-throughput tools and extends their capabilities towards the understanding of interfacial systems. We describe the various algorithms and methods implemented in the package. Using several test cases, we demonstrate how the package enables high-throughput computational screening of advanced materials, directly contributing to the Materials Genome Initiative (MGI), which aims to accelerate the discovery, development, and deployment of new materials.
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