Adding a MACE-MDP foundation model calculator and supporting cueq=True for AtomicDielectricMACE#1439
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Nilsgoe wants to merge 11 commits intoACEsuit:developfrom
Open
Adding a MACE-MDP foundation model calculator and supporting cueq=True for AtomicDielectricMACE#1439Nilsgoe wants to merge 11 commits intoACEsuit:developfrom
Nilsgoe wants to merge 11 commits intoACEsuit:developfrom
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Mace mu alpha
Cueq support for AtomicDielectricMACE
transpose_mul_ir converts CuEq linear output ir_mul→mul_ir before the block, so hardcode layout="mul_ir" instead of get_layout(). Fixes cueq=True/False inconsistency for models with non-scalar MLP_irreps. Update cueq matrix test to use MLP_irreps with 1o+2e components and add rotation equivariance checks for dipole and polarizability.
…ut blocks GatedEquivariantBlock natively supports both "mul_ir" and "ir_mul" layouts, so the transpose sandwich (ir_mul→mul_ir before gate, mul_ir→ir_mul after) is unnecessary. Use get_layout(cueq_config) directly instead.
Adding the final version of MACE-MDP as a foundation model calculator and AtomicDielectricMACE with cueq=True working
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This PR introduces [MACE-MDP](https://github.com/Nilsgoe/MACE-MDP) as a possible calculator for directly computing dipole moments and polarizabilities in organic systems (molecules and condensed phases).
Additionally, it supports
cueq=Truethanks to the newGatedEquivariantBlockadded in the development branch; to ensure correctness, I have included an additional test.