Crystal structure prediction is a long-standing challenge in condensed matter and chemical science. Here we report a machine-learning approach for crystal structure prediction, in which a graph network (GN) is employed to establish a correlation model between the crystal structure and formation enthalp...
网络释义 1. 晶体结构预测 晶体结构... ... ) crystal structure prediction 晶体结构预测 ) Theoretical predictionof crystal structure 晶体结构理论预测 ... www.dictall.com|基于2个网页 例句 释义: 全部,晶体结构预测 更多例句筛选 1. Crystal structure prediction of paroxetine hydrochloride anhydrate form ...
Crystal Structure Prediction and Isostructurality of Three Small Molecules A crystal structure prediction (CSP) study of three small, rigid and structurally related organic compounds (differing only in the position and number of m... A Asmadi,J Kendrick,FJJ Leusen - Chemistry - A European Journal...
We have developed an efficient and reliable methodology for crystal structure prediction, mergingab initiototal-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable crystal structure and a number of low-energy metastable structures for a...
Crystalline materials enable essential technologies, and their properties are determined by their structures. Crystal structure prediction can thus play a central part in the design of new functional materials1,2. Researchers have developed efficient heu
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...
Since crystal structure prediction is performed on a blind base, the choice of the simulation cell sizes not prior known is critical to target the global minimum structure. In practice, one can choose all possible cell sizes to perform the separate simulations and then compare all the resulting ...
Crystal structure prediction in orthorhombic ABOsub3 perovskites by multiple linear regression and artificial neural netvorks I Kuzmanovski 被引量: 6发表: 2007年 Crystal Structure Prediction in Orthorhombic ABO 3 Perovskites by Multiple Linear Regression and Artificial Neural Networks (2007). Crystal stru...
Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure We have performed a search for stable compounds in the hafnium-carbon (Hf-C) system at ambient pressure using a variable-composition ab initio evolutionary... Q Zeng,J Peng,AR Oganov,... - 《...
Figure 2: Energy-density diagram generated from the crystal structure prediction of Dalcetrapib. Energy-density diagram for the 30 computer-generated and three experimentally observed crystal structures of Dalcetrapib. Two of the experimental crystal forms are disordered and match several similar comput...