MaceTorchSimModel support multi-head models via head parameter#1404
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janosh wants to merge 1 commit intoACEsuit:developfrom
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MaceTorchSimModel support multi-head models via head parameter#1404janosh wants to merge 1 commit intoACEsuit:developfrom
janosh wants to merge 1 commit intoACEsuit:developfrom
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MaceTorchSimModel hardcodes head=0 in the data dict, silently selecting the first head (matpes_r2scan for MH-1) regardless of user intent. This produces wrong energies and forces for any head other than index 0. Add a head: str constructor parameter that resolves the head name to its integer index, matching the behavior of MACECalculator.
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MaceTorchSimModel hardcodes head=0 in the data dict, silently selecting the first head (matpes_r2scan for MH-1) regardless of user intent. This produces wrong energies and forces for any head other than index 0.
Add a head: str constructor parameter that resolves the head name to its integer index, matching the behavior of MACECalculator.