Computational Crystal Structure Prediction: Towards In Silico Solid Form Screening, in: Tiekink, E.R.T., Vittal, J., Zaworotko, M. (Eds.), Organic Crystal Engineering: 35 Frontiers in Crystal Engineering. Wiley,
近日,吉林大学物理学院王彦超教授受Nature Computational Science邀请,撰写了题为 “Boosting crystal structure prediction via symmetry” 的 News & Views 文章,对凝聚态物理领域中晶体结构预测的最新进展进行了评述。 在材料研究领域,传统的材料...
Crystal structure prediction has been widely used to accelerate the discovery of new materials in recent years. Up to this day, it remains a challenge to predict the stable stoichiometries and structures of ternary or more complex systems due to the explosive increase of the size of the chemica...
Crystal structure fundamentally shapes all physical and chemical properties of materials, making the determination of atomic arrangements that define the crystal structure an essential and crucial task across a wide range of scientific disciplines1. Crystal structure prediction (CSP) via sound theoretical s...
A desired prerequisite when performing a quantum mechanical calculation is to have an initial idea of the atomic positions within an approximate crystal structure. The atomic positions combined should result in a system located in, or close to, an energy
Machine learning of ab-initio energy landscapes for crystal structure predictions Shreyas Honrao, Bryan E. Anthonio, Rohit Ramanathan, Joshua J. Gabriel, Richard G. Hennig Pages 414-419 select article Corrigendum to “Ab initio study of Ti–C precipitates in hcp titanium: Formation energies, elas...
Podryabinkin, E. V., Tikhonov, E. V., Shapeev, A. V. & Oganov, A. R. Accelerating crystal structure prediction by machine-learning interatomic potentials with active learning., 064114 (2019). Novoselov, I. I., Yanilkin, A. V., Shapeev, A. V. & Podryabinkin, E. V. Moment te...
However, only one crystal surface structure is considered in the classic AE model. In order to develop a more reliable crystal morphology prediction model, the computational details were investigated to modify the AE model. 1,1-diamino-2,2-dinitroethylene (FOX-7) as a novel high energy ...
Efficient crystal structure prediction based on the symmetry principle This study presents a symmetry principle-biased crystal structure prediction scheme within the MAGUS framework, achieving up to a fourfold performance improvement compared with state-of-the-art methods. Yu Han Chi Ding Jian Sun Ar...
Boosting crystal structure prediction via symmetry Predicting stable crystal structures for complex systems that involve multiple elements or a large number of atoms presents a formidable challenge in computational materials science. A recent study presents an efficient crystal-structure search method for ...