论文标题
Python中的微观结构表征和重建:Mcrpy
Microstructure Characterization and Reconstruction in Python: MCRpy
论文作者
论文摘要
微观结构表征和重建(MCR)是赋予和加速集成计算材料工程的重要先决条件。但是,最近在MCR中取得了很多进展,但是,在没有灵活的软件平台的情况下,很难使用其他研究人员的想法并进一步开发它们。为了解决此问题,这项工作呈现出易于使用,可扩展和灵活的MCR的MCRPY。可以用作图形用户界面,命令行工具和Python库的软件平台。核心思想是,微结构重建是一个模块化和可扩展的优化问题。这样,任何描述符都可以用于表征,并且可以使用任何优化器进行重建来最大程度地降低任何将任何描述符的损失函数。使用随机优化器,这会导致众所周知的Yeong-torquato算法的变化。此外,MCRPY具有自动分化,从而实现了基于梯度的优化器的利用。在这项工作中,在简要介绍了基础概念之后,通过将其应用于典型的MCR任务来证明MCRPY的功能。最后,它显示了如何通过定义新的微观结构描述符并轻松将其用于重建而无需其他实施工作来扩展MCRPY。
Microstructure characterization and reconstruction (MCR) is an important prerequisite for empowering and accelerating integrated computational materials engineering. Much progress has been made in MCR recently, however, in absence of a flexible software platform it is difficult to use ideas from other researchers and to develop them further. To address this issue, this work presents MCRpy for easy-to-use, extensible and flexible MCR. The software platform that can be used as a program with graphical user interface, as a command line tool and as a Python library. The central idea is that microstructure reconstruction is formulated as a modular and extensible optimization problem. In this way, any descriptors can be used for characterization and any loss function combining any descriptors can be minimized using any optimizer for reconstruction. With stochastic optimizers, this leads to variations of the well-known Yeong-Torquato algorithm. Furthermore, MCRpy features automatic differentiation, enabling the utilization of gradient-based optimizers. In this work, after a brief introduction to the underlying concepts, the capabilities of MCRpy are demonstrated by exemplarily applying it to typical MCR tasks. Finally, it is shown how to extend MCRpy by defining a new microstructure descriptor and readily using it for reconstruction without additional implementation effort.