Is Structural Optimization Possible with MACE? Looking for Sample Code #609
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Is your feature request related to a problem? Please describe. |
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Replies: 3 comments
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Yes of course. Anything that you can do with forces and energies is doable. We have plugins to LAMMPS and ASE, which both allow you to do geometry optimisation and MD. They have lots of example scripts and tutorials. |
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And you can see how to instantiate a MACE calculator in ASE in our docs |
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Yes of course. Anything that you can do with forces and energies is doable. We have plugins to LAMMPS and ASE, which both allow you to do geometry optimisation and MD. They have lots of example scripts and tutorials.