jianglst / atomicstructuregenerator

This module uses Crystal Structure Prototype Database (CSPD) to generate a list of crystal structures for the system defined by user.

Atomic Structure Generator

This module uses Crystal Structure Prototype Database (CSPD) to generate a list of crystal structures for the system defined by user. These structures could be used for machine learning, high-throughput calculations, and structure prediction for materials design. They are also a very good source of structures for fitting empirical potentials. The function atomic_structure_generator could return a list of ASE (https://wiki.fysik.dtu.dk/ase/) Atoms object. You could use any calculator supported by ASE for further calculations, such as structure optimization.

This program is developed at SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Stanford University. This work is funded by SUNCAT center Toyota Research Institute.

The methodology of the program is introduced in the article [Chuanxun Su, et al. "Construction of crystal structure prototype database: methods and applications." Journal of Physics: Condensed Matter 29.16 (2017): 165901]. Please cite it if you use the program for your research.

Feel free to contact the author (information is listed below) whenever you run into bugs, or you want some features to be added to the program. Please let the author know if you want to add the module to your project or make changes to it.

Author: Chuanxun Su, Ph.D. in Condensed Matter Physics Postdoctoral Scholar SUNCAT Center for Interface Science and Catalysis, SLAC, Stanford University Email: [email protected] / [email protected] QQ: 812758366

November 7, 2018