Abstract / 摘要

We present the Python Materials Genomics (pymatgen) library, a robust, open-source Python library for materials analysis. A key enabler in high-throughput computational materials science efforts is a robust set of software tools to perform initial setup for the calculations (e. g., generation of structures and necessary input files) and post-calculation analysis to derive useful material properties from raw calculated data. The pymatgen library aims to meet these needs by (1) defining core Python objects for materials data representation, (2) providing a well-tested set of structure and thermodynamic analyses relevant to many applications, and (3) establishing an open platform for researchers to collaboratively develop sophisticated analyses of materials data obtained both from first principles calculations and experiments. The pymatgen library also provides convenient tools to obtain useful materials data via the Materials Project’s REpresentational State Transfer (REST) Application Programming Interface (API). As an example, using pymatgen’s interface to the Materials Project’s RESTful API and phasediagram package, we demonstrate how the phase and electrochemical stability of a recently synthesized material, Li4SnS4, can be analyzed using a minimum of computing resources. We find that Li4SnS4 is a stable phase in the Li-Sn-S phase diagram (consistent with the fact that it can be synthesized), but the narrow range of lithium chemical potentials for which it is predicted to be stable would suggest that it is not intrinsically stable against typical electrodes used in lithium-ion batteries. (C) 2012 Elsevier B. V. All rights reserved.

我们提供了Python Materials Genomics（pymatgen）库，这是一个用于材料分析的强大的开源Python库。高通量计算材料科学工作的关键推动因素是一组强大的软件工具，用于执行计算的初始设置（例如，生成结构和必要的输入文件）和计算后分析，以从原始计算数据中获取有用的材料属性。pymatgen库旨在通过以下方式满足这些需求：（1）定义用于材料数据表示的核心Python对象;（2）提供与许多应用相关的经过良好测试的结构和热力学分析，以及（3）为研究人员建立开放平台协同开发从第一原理计算和实验中获得的材料数据的复杂分析。pymatgen库还提供了方便的工具，通过Materials Project的REpresentational State Transfer（REST）应用程序编程接口（API）获取有用的材料数据。例如，使用pymatgen与Materials Project的RESTful API和phasediagram包的接口，我们演示了如何使用最少的计算资源分析最近合成的材料Li4SnS4的相和电化学稳定性。我们发现Li4SnS4是Li-Sn-S相图中的稳定相（与它可以合成的事实​​一致），但是预测其稳定的锂化学势的窄范围表明它是与锂离子电池中使用的典型电极相比，本质上不稳定。（C）2012 Elsevier BV保留所有权利。

ONG, SP;RICHARDS, WD;JAIN, A;HAUTIER, G;KOCHER, M;CHOLIA, S;GUNTER, D;CHEVRIER, VL;PERSSON, KA;CEDER, G. PYTHON MATERIALS GENOMICS (PYMATGEN): A ROBUST, OPEN-SOURCE PYTHON LIBRARY FOR MATERIALS ANALYSIS. COMPUT MATER SCI 68: 314-319 FEB 2013.