Adding MACE-MDP to the foundation model list#67
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Nilsgoe wants to merge 2 commits intoACEsuit:mainfrom
Open
Adding MACE-MDP to the foundation model list#67Nilsgoe wants to merge 2 commits intoACEsuit:mainfrom
Nilsgoe wants to merge 2 commits intoACEsuit:mainfrom
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Add MACE-MDP foundation model entry
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MACE-MDP is a dielectric response model that predicts molecular dipoles and polarizabilities simultaneously using an equivariant framework (It can't predict energy and forces!).
It is trained on SPICE-α and is applicable to organic molecules and condensed-phase systems (covering H, C, N, O, F, P, S, Cl, Br, and I).
The corresponding calculator is introduced in the main MACE code in pull request ACEsuit/mace#1439.
Together, these two pull requests make MACE-MDP available to a broad audience.