xtalopt github.io

XtalOpt - Zurek Lab

XtalOpt, an evolutionary algorithm designed for a priori crystal structure prediction.
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MATERIALS THEORY GROUP - Home

Welcome to the Materials Theory Group in the Department of Materials Science and Engineering, Yonsei University, Seoul, KOREA. Our goal is to acquire a detailed understanding of the fundamental science to engineer and design complex materials. We are now on Facebook. First-principles investigation of surface-oxide and -nitride formation on metal surfaces. Environment-dependent morphology and surface structure of nanoparticles.

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XtalOpt - Zurek Lab

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XtalOpt, an evolutionary algorithm designed for a priori crystal structure prediction.

PARSED CONTENT

The site had the following in the web page, "XtalOpt is a free and truly open source." I observed that the web site stated " Evolutionary algorithm designed for a priori crystal structure prediction." They also stated " RandSpg is an algorithm developed by Patrick Avery. RandSpg generates random crystals of specific spacegroups and allows the user to specify a lot of information such as minimum interatomic distances, volume constraints, etc. The source code is available under the New BSD open source license. And may be viewed at its Github repository. He has been working on Avogadro2."

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