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Tomoki-YAMASHITA / CrySPY

CrySPY is a crystal structure prediction tool written in Python.
https://tomoki-yamashita.github.io/CrySPY_doc
MIT License
107 stars 38 forks source link

two-dimensional materials #68

Closed ypanhtu closed 3 months ago

ypanhtu commented 3 months ago

Dear Developers,

Is it possible for CrySPY to search the two-dimensional materials such as by LAQA methods? If so, would you like to share some examples?

Thanks so much.

Roc

HTU

Tomoki-YAMASHITA commented 3 months ago

No, CrySPY does not support 2D materials such as graphene. However, I think pyxtal supports 2D materials, so it may be possible to generate the structure manually.

This is not the Issue. Please use "Discussions" next time.

ypanhtu commented 3 months ago

Thank you Dr. Yamashita. It would be nice if the CrySPY could deal with the case of two-dimensional materials in the future version.