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Since the performance of MACE is great according to "Evaluation of the MACE force field architecture: From medicinal chemistry to materials science". But the input file is not provided in (https://macedocs.readthedocs.io/en/latest/examples/training_examples.html). |
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Make sure to use the correct units for energy related quantities. eV for energies and A for positions / forces. And also make sure to use correct E0-s, by setting average. |
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Make sure to use the correct units for energy related quantities. eV for energies and A for positions / forces. And also make sure to use correct E0-s, by setting average.