several random 2D structures
ypanhtu opened this issue · comments
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
https://pyxtal.readthedocs.io/en/latest/Usage.html#random-sub-periodic-crystals
You can checkout this example.
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*Qiang Zhu *Associate Professor
*UNC Charlotte *• Mechanical Engineering
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Email ⋅ ***@***.*** ***@***.***>
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…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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