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Open-Catalyst-Project / Open-Catalyst-Dataset

Workflow for creating and analyzing the Open Catalyst Dataset
MIT License
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User-defined slab #76

Closed quanp closed 7 months ago

quanp commented 10 months ago

Dear developers,

I am wondering, instead of generating slabs from bulk, it is possible to provide a user-defined slab directly? For example, I would like to read a slab from Vasp POSCAR input?

Thanks.

mshuaibii commented 7 months ago

Yes you can, if you read in the POSCAR as an ASE atoms object you can feed it into https://github.com/Open-Catalyst-Project/Open-Catalyst-Dataset/blob/176306367f2d65044c462d7efe2f7da400ed5b87/ocdata/core/slab.py#L47.