Can Pynep's calculator be used for molecular dynamics calculations in ASE?

bigd4 / PyNEP

A python interface of NEP

MIT License

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Can Pynep's calculator be used for molecular dynamics calculations in ASE? #17

Closed Jonsnow-willow closed 1 year ago

Jonsnow-willow commented 1 year ago

Looking forward to your reply!

bigd4 commented 1 year ago

Sorry for late reply, I haven't check the issue for a long time. I think Pynep's calculator be directly used for dynamics calculations in ASE since it provides energy, forces and stress.

Jonsnow-willow commented 1 year ago

Thanks, that's great