MACE-MH-1 model for optimization. #1506
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Is it possible to use the MACE-MH-1 model as an external calculator for optimization with basin hopping and BFGS? Docs I have found only shows its use for molecular dynamics but google suggests that it can also be used as an optimization calculator. Also do i need to fine tune it or can i use foundational model for optimization calculations of molecule clusters. |
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any ASE calculator supports all these tasks (MD, Geometry optimisation, NEB), and so does the MACE calculator. Whether you need to fine-tune depends on what system you are studying, the accuracy with which you need to reproduce DFT. I suggest that you try it for your purposes and see how well it performs. For example, you can take the minima you collect during basin hopping, and do single-point DFT calculations on them, and assess how close the energies are to MACE and how large the DFT forces are where the MACE forces are zero (because you are in the MACE minimum). this will give you a good sense. |
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thanks a lot! I will do this and i will fine tune if needed. I will get back to you if i get into some errors while multi-head fine tuning mace-mh-1. |
any ASE calculator supports all these tasks (MD, Geometry optimisation, NEB), and so does the MACE calculator. Whether you need to fine-tune depends on what system you are studying, the accuracy with which you need to reproduce DFT. I suggest that you try it for your purposes and see how well it performs. For example, you can take the minima you collect during basin hopping, and do single-point DFT calculations on them, and assess how close the energies are to MACE and how large the DFT forces are where the MACE forces are zero (because you are in the MACE minimum). this will give you a good sense.