pith. sign in

arxiv: 1303.2802 · v4 · pith:W5HG3OGPnew · submitted 2013-03-12 · ❄️ cond-mat.mtrl-sci

MUSE: Multi-algorithm collaborative crystal structure prediction

classification ❄️ cond-mat.mtrl-sci
keywords museoperatorsstructuresalgorithmsdiversityincreaseintroducedmulti-algorithm
0
0 comments X
read the original abstract

The algorithm and testing of the Multi-algorithm-collaborative Universal Structure-prediction Environment ({\sc Muse}) are detailed. Presently, in {\sc Muse} I combined the evolutionary, the simulated annealing, and the basin hopping algorithms to realize high-efficiency structure predictions of materials under certain conditions. {\sc Muse} is kept open and other algorithms can be added in future. I introduced two new operators, slip and twist, to increase the diversity of structures. In order to realize the self-adaptive evolution of structures, I also introduced the competition scheme among the ten variation operators, as is proved to further increase the diversity of structures. The symmetry constraints in the first generation, the multi-algorithm collaboration, the ten variation operators, and the self-adaptive scheme are all key to enhancing the performance of {\sc Muse}. To study the search ability of {\sc Muse}, I performed extensive tests on different systems, including the metallic, covalent, and ionic systems. All these present tests show {\sc Muse} has very high efficiency and 100% success rate.

This paper has not been read by Pith yet.

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.