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materialsvirtuallab / m3gnet

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
BSD 3-Clause "New" or "Revised" License
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fix atoms during MD/relax #56

Closed negf closed 1 year ago

negf commented 1 year ago

Hi,

Is it possible to fix some atoms during MD/relax runs ?

shyuep commented 1 year ago

The MD is controlled by ASE. So you can check what parameters need to be passed to fix atoms. Maybe some editing of the code might be needed.

negf commented 1 year ago

Thanks. Indeed it was enough to set pymatgen atoms.constraints which supports ASE FixAtoms.