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Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.

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Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.

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machine-learning neural-network molecular-dynamics potentials excited-states ab-initio-simulations

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License

MIT license
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Releases 5

pyNNsMD v2.0.0 Latest
Apr 12, 2022
+ 4 releases

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