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ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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Mace in lammps plus D3 #701

Closed Tingliangstu closed 1 week ago

Tingliangstu commented 1 week ago

Hi all,

Can D3 correction be added when running mace or MACE-MP-0 in lammps? How can this be achieved?

I don't want to run MD in ASE because the efficiency is too slow and there are some problems with its ensemble.

Thank you very much.

Best, LIANG Ting