MyElas：一个自动化的工具包，用于高通量计算，后处理和可视化的弹性和相关性质的固体
MyElas: An automatized tool-kit for high-throughput calculation, post-processing and visualization of elasticity and related properties of solids
摘要：
弹性是固体最基本的力学性质之一。在新材料的高通量设计中，迫切需要快速计算和筛选大量候选结构的能力。一个完全自动化的管道，最少的人为干预是提供高效率实现目标的关键。在这里，我们介绍了一个工具包MyElas，旨在通过将所有预处理，弹性常数和其他相关属性计算以及后处理锻造成一个集成框架来解决这个问题，该框架自动执行分配的任务，以驱动数据通过并行管道从输入到输出。MyElas的核心是从第一性原理出发，用能量-应变法计算固体的二阶和三阶弹性常数。MyElas可以自动分析弹性常数，导出其他相关的物理量。此外，该工具包还集成了可视化功能，例如，可以绘制单晶的弹性模量和声速的空间各向异性。该工具包的有效性和效率进行了测试和基准上几个典型的系统。
英文摘要：
Elasticity is one of the most fundamental mechanical properties of solid. In high-throughput design of advanced materials, there is an imperative demand for the capability to quickly calculate and screen a massive pool of candidate structures. A fully automatized pipeline with minimal human intervention is the key to provide high efficiency to achieve the goal. Here, we introduce a tool-kit MyElas that aims to address this problem by forging all pre-processing, elastic constant and other related property calculations, and post-processing into an integrated framework that automatically performs the assigned tasks to drive data flowing through parallelized pipelines from input to output. The core of MyElas is to calculate the second and third order elastic constants of a solid with the energy-strain method from first-principles. MyElas can auto-analyze the elastic constants, to derive other related physical quantities. Furthermore, the tool-kit also integrates a visualization function, which can, for example, plot the spatial anisotropy of elastic modulus and sound velocity of monocrystalline. The validity and efficiency of the toolkit are tested and bench-marked on several typical systems.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
