XtalOpt version r7: An open-source evolutionary algorithm for crystal structure prediction
نویسندگان
چکیده
A new version of XtalOpt, a user-friendly GPL-licensed evolutionary algorithm for crystal structure prediction, is available for download from the CPC library or the XtalOpt website, http://xtalopt.openmolecules.net. The new version now supports four external geometry optimization codes (VASP, GULP, PWSCF, and CASTEP), as well as three queuing systems: PBS, SGE, SLURM, and “Local”. The local queuing system allows the geometry optimizations to be performed on the user’s workstation if an external computational cluster is unavailable. Support for the Windows operating system has been added, and a Windows installer is provided. Numerous bugfixes and feature enhancements have been made in the new release as well.
منابع مشابه
XtalOpt Version r10: An open-source evolutionary algorithm for crystal structure prediction
A new version of XtalOpt, an evolutionary algorithm for crystal structure prediction, is available for download from the CPC library or the XtalOpt website, http://xtalopt.github.io. XtalOpt is published under the Gnu Public License (GPL), which is an open source license that is recognized by the Open Source Initiative. The new version incorporates many bug-fixes and new features, as detailed b...
متن کاملXtalOpt: An open-source evolutionary algorithm for crystal structure prediction
The implementation and testing of XtalOpt, an evolutionary algorithm for crystal structure prediction, is outlined. We present our new periodic displacement (ripple) operator which is ideally suited to extended systems. It is demonstrated that hybrid operators, which combine two pure operators, reduce the number of duplicate structures in the search. This allows for better exploration of the po...
متن کاملNew developments in evolutionary structure prediction algorithm USPEX
We present new developments of the evolutionary algorithm USPEX for crystal structure prediction and its adaptation to cluster structure prediction. We show how to generate randomly symmetric structures, and how to introduce ‘smart’ variation operators, learning about preferable local environments. These and other developments substantially improve the efficiency of the algorithm and allow reli...
متن کاملAdaptive Rule-Base Influence Function Mechanism for Cultural Algorithm
This study proposes a modified version of cultural algorithms (CAs) which benefits from rule-based system for influence function. This rule-based system selects and applies the suitable knowledge source according to the distribution of the solutions. This is important to use appropriate influence function to apply to a specific individual, regarding to its role in the search process. This rule ...
متن کامل8 SCIENTIFIC HIGHLIGHT OF THE MONTH: Evolutionary crystal structure prediction: overview of the USPEX method and some of its applications Evolutionary crystal structure prediction: overview of the USPEX method and some of its applications
Prediction of the stable crystal structure on the basis of only the chemical composition is one of the central problems of condensed matter physics, which for a long time remained unsolved. The recently developed evolutionary algorithm USPEX (Universal Structure Predictor: Evolutionary Xtallography) made an important progress in this field, enabling efficient and reliable prediction of structur...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Computer Physics Communications
دوره 182 شماره
صفحات -
تاریخ انتشار 2011