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qzhu2017 / PyXtal

A code to generate atomic structure with symmetry
MIT License
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several random 2D structures #261

Open ypanhtu opened 2 weeks ago

ypanhtu commented 2 weeks ago

Dear Dr. Zhu

Is it possible to generate several random structures (such as 2D materials with various space group) simultaneously？

Because the CrySPY code can only do this work for 3D materials rather than 2D materials. So, it could be nice if the PyXtal can generate the init_POSCARS file which can be used by CrySPY code.

Thanks so much.

Roc

HTU

qzhu2017 commented 2 weeks ago

https://pyxtal.readthedocs.io/en/latest/Usage.html#random-sub-periodic-crystals

You can checkout this example.

[image: Photograph] http://www.skarif2.io/ Qiang Zhu Associate Professor UNC Charlotte • Mechanical Engineering Phone ⋅ +1 702 895 1710 Email ⋅ @. @.> [image: github] https://github.com/qzhu2017[image: linkedin] https://qzhu2017.github.io/

On Fri, Jun 14, 2024 at 9:35 PM ypanhtu @.***> wrote:

Dear Dr. Zhu

Is it possible to generate several random structures (such as 2D materials with various space group) simultaneously？

Because the CrySPY code can only do this work for 3D materials rather than 2D materials. So, it could be nice if the PyXtal can generate the init_POSCARS file which can be used by CrySPY code.

Thanks so much.

Roc

HTU

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