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向大家推荐晶体结构预测软件-暮色（MUSE）--非常易用、准确、高效
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暮色的算法描述：MUSE: Multi-algorithm collaborative crystal structure prediction, Computer Physics Communications 185 (2014) pp. 1893-1900 The source code has been released at: http://sourceforge.net/projects/pymuse/ --------------------------------------------------- Description: 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 combins 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 --------------------------------------------------- Publications: 1. 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). 2. 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). 3. 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). 4. 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). 5. 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). 6. 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). --------------------------------------------------- 可通过我的博客时刻关注更新： http://blog.sciencenet.cn/blog-873681-664158.html |
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2016-08-17 07:29:49, 1.03 M
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