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The code allows to calculate the energy and forces of two fragments within the same system with two different calculators. The idea is to use mace calculator for pre-optimisation in surface reactions, where adsorbates can be represented by a seperate foundation model than the rest of the system. The same script may be used for supported nanocluster adsorption/reaction in a 3 calculator setup.
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The code allows to calculate the energy and forces of two fragments within the same system with two different calculators. The idea is to use mace calculator for pre-optimisation in surface reactions, where adsorbates can be represented by a seperate foundation model than the rest of the system. The same script may be used for supported nanocluster adsorption/reaction in a 3 calculator setup.