MUSE

url

MUSE: Multi-algorithm collaborative crystal structure prediction, Comput. Phys. Commun. 185 (2014) 1893

• Introduction:

  MUSE is short for Multi-algorithm-collaborative Universal Structure-prediction Environment, which was developed for easy use in structure prediction of materials under ambient or extreme conditions, such as high pressure. It is written in Python and organically combines the multi algorithms including the evolutionary algorithm, the simulated annealing algorithm and the basin hopping algorithm to collaboratively search the global energy minimum of materials with the fixed stoichiometry. After introduced the competition in all the evolutionary and variation operators, the evolution of the crystal population and the choice of the operators are self-adaptive automatically, i.e. the crystal population undergoes the self-adaptive evolution process. So, it can very effectively predict materials’ stable and metastable structures under certain conditions only provided the chemical information of the material. Its success rate is almost 100%.

• Features:

  • Very easy to use
  • Multi-algorithm collaboration
  • Self-adaptive evolution
  • Ten evolutionary and variation operators competition
  • The symmetry constraints on the first generation
  • The elimination of duplicate structures by congruent-triangle fingerprint
  • Interfaced with VASP, SIESTA, CASTEP, Quantum Espresso, and LAMMPS
  • Almost 100% success rate

• Capabilities

  From version 4.3, MUSE is coded with Python 3 and has the ability to predict 2D, 1D, and 0D systems. It can do the following predictions:

  • 3D bulk crystal structure prediction;
  • 2D layered crystal structure prediction;
  • 1D linear crystal structure prediction;
  • 0D cluster or molecule structure prediction.

• Publications:

  \1. Zhong-Li Liu, Hong Jia, Rui Li, Xiu-Lu Zhang and Ling-Cang Cai, Unexpected coordination number and phase diagram of niobium diselenide under compression, Phys. Chem. Chem. Phys. 19, 13219 (2017).

  2. Xiao-Feng Li, Li-Gang Han, Yunshan Hou, Haiyan Yan, Zi-Yu Hud, Sheng-Li Zhang, New ultra-incompressible phases of NbB4 predicted from first principles, Phys. Lett. A, 381, 362 (2017).

  \3. Xiaofeng Li, Yaping Tao, Feng Peng, Pressure and temperature induced phase transition in WB4: A first principles study, Journal of Alloys and Compounds, 687, 579 (2016).

  \4. Xiaofeng Li, Haiyan Wang, Jian Lv and Zhongli Liu, Phase diagram and physical properties of iridium tetraboride from first principles, Phys. Chem. Chem. Phys., 18, 12569 (2016).

  \5. Zhong-Li Liu, Ya-Ping Tao, Xiu-Lu Zhang, Ling-Cang Cai, High-pressure phase diagram of gold from first-principles calculations: Converging to an isotropic atomic stacking order, Computational Materials Science, 114, 72 (2016).

  6. Xiulu Zhang, Zhongli Liu, Ke Jin, Feng Xi, Yuying Yu, Ye Tan, Chengda Dai, and Lingcang Cai, Solid phase stability of molybdenum under compression: Sound velocity measurements and first-principles calculations, Journal of Applied Physics 117, 054302 (2015).

  \7. Zhong-Li Liu, Ling-Cang Cai, and Xiu-Lu Zhang, Novel high pressure structures and superconductivity of niobium disulfide, Journal of Alloys and Compounds, 610, 472 (2014).

  \8. Zhong-Li Liu, Ling-Cang Cai, Xiu-Lu Zhang, and Feng Xi, Predicted alternative structure for tantalum metal under high pressure and high temperature, Journal of Applied Physics 114, 073520 (2013).