MPInterfaces：一个基于Materials Project的Python工具，用于界面系统的高吞吐量计算筛选
MPInterfaces: A Materials Project based Python Tool for High-Throughput Computational Screening of Interfacial Systems
摘要：
基于Materials Project的开源Python工具MPInterfaces已被开发用于自动化界面系统的高通量计算筛选和研究。该框架包括固体/固体异质结构，固体/隐式溶剂系统，纳米粒子/配体系统的界面结构的创建和操作;以及使用密度泛函理论或经验能量模型进行深入计算分析的简单系统不可知的工作流程的创建。该软件包利用现有的开源高通量工具，并扩展其功能，以了解界面系统。我们描述了在包中实现的各种算法和方法。使用几个测试案例，我们演示了该软件包如何实现高通量计算筛选的新材料，直接有助于材料基因组计划（MGI），其目的是加快发现，开发和部署的新材料。
英文摘要：
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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