Feature request: relaxation under pressure

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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Feature request: relaxation under pressure #41

Open Youjin1985 opened 2 years ago

Youjin1985 commented 2 years ago

Dear developers, Considering Molecular Dynamics with m3gnet supports pressure, is it possible to add external pressure to Relaxer? It would be of great benefit for studying systems in pressure ranges.