Periodic boundary conditions?

CederGroupHub / chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

https://doi.org/10.1038/s42256-023-00716-3

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Periodic boundary conditions? #82

Closed shivang-22 closed 10 months ago

shivang-22 commented 10 months ago

Hello, CHGNet seems like one of the most extensive MLIP's, but from what I understand it is only applicable to isolated molecules? Is that correct, or can we also simulate bulk materials (like FCC aluminium)? If so, how would one take care of boundary conditions? Thanks in advance!

BowenD-UCB commented 10 months ago

CHGNet is mostly trained on periodic crystalline materials from Materials Project

We're interfaced through pymatgen, where periodic boundary condition are automatically enforced in the Structures