scholarly journals Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization

2021 ◽  
Author(s):  
Atreyee Banerjee ◽  
Dipti Jasrasaria ◽  
Samuel P. Niblett ◽  
David J. Wales
Keyword(s):  
Crystal Structure ◽  
Global Optimization ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Basin Hopping

scholarly journals Contact map based crystal structure prediction using global optimization

CrystEngComm ◽  
2021 ◽  
Author(s):  
Jianjun Hu ◽  
Wenhui Yang ◽  
Rongzhi Dong ◽  
Yuxin Li ◽  
Xiang Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Global Optimization ◽  
Crystal Engineering ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
New Materials ◽  
Contact Map

Crystal structure prediction is now playing an increasingly important role in the discovery of new materials or crystal engineering.

scholarly journals Exploration and Optimization in Crystal Structure Prediction: Combining Basin Hopping with Quasi-Random Sampling

2020 ◽  
Author(s):  
Shiyue Yang ◽  
Graeme Day
Keyword(s):  
Crystal Structure ◽  
Random Sampling ◽  
Structure Prediction ◽  
Molecular Crystals ◽  
Optimization Procedure ◽  
Low Energy ◽  
Random Structure ◽  
Crystal Structure Prediction ◽  
Structure Generation ◽  
Basin Hopping

We describe the implementation of a Monte Carlo basin hopping global optimization procedure for the prediction of molecular crystal structure. The basin hopping method is combined with quasi-random structure generation in a hybrid method for crystal structure prediction, QR-BH, which combines the low-discrepancy sampling provided by quasi-random sequences with basin hopping's efficiency at locating low energy structures. Through tests on a set of single-component molecular crystals and co-crystals, we demonstrate that QR-BH provides faster location of low energy structures than pure quasi-random sampling, while maintaining the efficient location of higher energy structures that are important for identifying important polymorphs.

Diffusion Equation and Distance Scaling Methods of Global Optimization:  Applications to Crystal Structure Prediction

1998 ◽  
Vol 102 (17) ◽  
pp. 2904-2918 ◽  
Author(s):  
Ryszard J. Wawak ◽  
Jaroslaw Pillardy ◽  
Adam Liwo ◽  
Kenneth D. Gibson ◽  
Harold A. Scheraga
Keyword(s):  
Crystal Structure ◽  
Global Optimization ◽  
Diffusion Equation ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Scaling Methods

scholarly journals Exploration and Optimization in Crystal Structure Prediction: Combining Basin Hopping with Quasi-Random Sampling

2020 ◽  
Author(s):  
Shiyue Yang ◽  
Graeme Day
Keyword(s):  
Crystal Structure ◽  
Random Sampling ◽  
Structure Prediction ◽  
Molecular Crystals ◽  
Optimization Procedure ◽  
Low Energy ◽  
Random Structure ◽  
Crystal Structure Prediction ◽  
Structure Generation ◽  
Basin Hopping

We describe the implementation of a Monte Carlo basin hopping global optimization procedure for the prediction of molecular crystal structure. The basin hopping method is combined with quasi-random structure generation in a hybrid method for crystal structure prediction, QR-BH, which combines the low-discrepancy sampling provided by quasi-random sequences with basin hopping's efficiency at locating low energy structures. Through tests on a set of single-component molecular crystals and co-crystals, we demonstrate that QR-BH provides faster location of low energy structures than pure quasi-random sampling, while maintaining the efficient location of higher energy structures that are important for identifying important polymorphs.

Sign in / Sign up

Export Citation Format

Share Document