Inverse Design of Materials by Multi-objective optimization

IM2ODE, a code package for inverse designing of materials

Content

The doc of IM2ODE is composed by three parts, including README , USERS’ GUIDE and DEVELOPERS’GUIDE

• There are a brief introduction, features, compilation instructions and mailing list in README.
• There are instructions for how to setup parameters, how to call vasp or lammps during the optimization process, how to write scripts for submitting jobs under different environment, and how to run the past processing scripts to output the optimal structures predicted in USERS' GUIDE.
• DEVELOPERS' GUIDE is still under developing...

Required software

Required software:

• GNU make.
• Fortran compiler.

Quick compilation instructions

1. Downloading the code package

   Using git

   $ git clone https://github.com/YueyuZhang/IM2ODE.git
   

   Or downloading the zip file directly：

   $ wget https://github.com/YueyuZhang/IM2ODE/archive/master.zip -O IM2ODE.zip
   $ unzip IM2ODE.zip
   $ mv IM2ODE-master IM2ODE
   

2. Compiling

   $ cd IM2ODE
   $ make >& make.log
   

A brief introduction

(For more details, please refer to the papers published as listed below) Inverse design is a promising approach in the realm of material science for finding structures with desired property. We developed a new package with novel algorithm for inverse design named as IM2ODE (Inverse Design of Materials by Multi-Objective Differential Evolution). The target properties of concern include the optical and electronic-structure properties of semiconductors, hardness of crystals, etc. IM2ODE can easily predict the atomic configurations with desired properties for three dimensional structure, interface and cluster, even complex defect in solid. Tests have been run on multiple systems and it has been proved that IM2ODE is highly efficient and reliable, which can be applied widely.

Functions

• Designing functional materials:
  • Semiconductors with a target bandgap
  • Superhard material
• Designing materials with different dimensionality:
  • 3D crystal
  • 2D layer structure
  • 1D nano-ribbon
  • 0D clusters and complicated defects

License

LGPL

IM2ODE is an open source package under General Public license (GPL) license. GPL is the same with other open source licenses in guarantee the freedom in using, copying, improving and distributing the code package with the improvement.

Method

Papers related to the methods of IM2ODE

• Zhang YY, Gao WG, Chen SY, Xiang HJ, Gong XG*, "Inverse design of materials by multi-objective differential evolution", Comput. Mater. Sci., 2015, 98, 51-55.
• Chen HZ, Zhang YY, Gong XG*, Xiang HJ*, "Predicting New TiO2 Phases with Low Band Gaps by a Multiobjective Global Optimization Approach", J. PHYS. Chem. C, 2014, 118, 2333-2337.

Mailing list

The following mailing list will offer long-term technical support:

• Yue-Yu Zhang：[email protected]

A Chinese version of README

文档的组成

在这里，IM2ODE的文档由3部分组成：README ， USERS’ GUIDE， DEVELOPERS’GUIDE。

IMODE, 逆向材料设计软件包

Content

文档的组成 在这里，IMODE的文档由3部分组成：README ， USERS’ GUIDE， DEVELOPERS’GUIDE。

• 在README里，会包含这个程序包的概述，特征，安装说明，作者清单和提供支持的邮件列表，开源协议。
• 在USERS’ GUIDE里给出的预言不同体系的具体参数设置，程序中如何调用VASP或lammps，如何根据具体的机器环境改并行任务脚本，以及在搜索完成后如何通过后处理脚本导出预言的结构。
• DEVELOPERS’GUIDE(还没开始写。。。)是一份针对开发者的文档，里面给出了程序的逻辑框架，代码示例和每个函数、子程序的功能。希望这些文档能够帮助到不同需求的用户。

编译前需要安装的软件

• GNU make.
• Fortran compiler.

快速安装指南

Required software

Required software: 编译前需要安装的软件

• GNU make.
• Fortran compiler.

Quick compilation instructions

1. 下载代码

   使用git下载

   $ git clone https://github.com/YueyuZhang/IM2ODE.git
   

   或者直接下载zip文件：

   $ wget https://github.com/YueyuZhang/IM2ODE/archive/master.zip -O IM2ODE.zip
   $ unzip IM2ODE.zip
   $ mv IM2ODE-master IM2ODE
   

2. 编译安装

   $ cd IM2ODE
   $ make >& make.log
   

A short version of intruduction

一个简短的介绍 人类社会的进步离不开新材料。从石器时代、青铜器时代到信息时代(硅及其相关材料的发现和应用)，人类文明的跨越式发展离不开新材料的发现和应用。然而，传统的寻找新材料的手段是通过不断地尝试人类已经发现的材料，就像爱迪生百年前尝试用各种不同材料制作灯丝一样，这种通过盲目地合成材料来进行筛选的过程无疑耗时耗力。现在，随着超级计算机以及第一性远离计算方法的发展，只要给定凝聚态物质内部的原子堆垛方式，即材料的微观结构，就能通过计算得知该物质宏观的物理和化学性质。 逆向材料设计，就是从物理学和材料科学的基本原理出发，从理论上预言具有特定性质的新材料，这是科学家们长久的梦想。因此，我们有必要开发新方法来发展逆向材料设计，使得理论结构预测方法能够预言特定性质的新材料，从而起到指导实验和加快新材料发现进程的目的。 逆向材料设计软件包的开发工作就是在这一背景下开展的。软件包的全称是Inverse Design of Materials by Multi-objective Differential Evolution, 即基于多目标差分演化算法进行逆向材料设计。在确定了定量的目标性质(比如半导体的带隙和硬度等)的情况下，该软件包能够在仅仅给定化学组分的情况下将具有该性质的原子排布组合给预言出来。至今，该软件包已经被国内外众多计算物理学界同行所采用，成为逆向材料设计领域的一种重要方法。

Functions

主要功能：

• 设计功能材料：
  • 特定能带带隙
  • 超硬材料
• 设计不同维度的材料：
  • 三维晶体结构
  • 二维层状和表面结构
  • 一维纳米条带结构
  • 零维团簇结构和复杂缺陷

Licence

LGPL

IM2ODE程序包在General Public Licence (GPL) 下开源(协议的具体条款见IM2ODE协议.doc)。GPL同其它的自由软件许可证一样，许可社会公众享有：运行、复制软件的自由，发行传播软件的自由，获得软件源码的自由，改进软件并将自己作出的改进版本向社会发行传播的自由。

Method

逆向材料设计方法相关文献

• Zhang YY, Gao WG, Chen SY, Xiang HJ, Gong XG*, "Inverse design of materials by multi-objective differential evolution", Comput. Mater. Sci., 2015, 98, 51-55.
• Chen HZ, Zhang YY, Gong XG*, Xiang HJ*, "Predicting New TiO2 Phases with Low Band Gaps by a Multiobjective Global Optimization Approach", J. PHYS. Chem. C, 2014, 118, 2333-2337.

Mailing list

以下邮件列表提供长期的技术服务支持

• 张越宇：[email protected]