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MACEModels.jl

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This package provides an interface between NQCModels.jl and the MACE code, allowing for the use of pre-trained models for dynamics simulations. By reducing the number of copying operations between the two packages, performance is very slightly improved, while also enabling automatic setup of the Julia-Python interface through CondaPkg.jl.

The current version of this package uses MACE v0.3.3 to evaluate models. Any models trained on later versions may lead to unexpected or incorrect results.

Currently, only the evaluation of forces and energies is supported. Models that yield additional information might cause errors.

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