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hghcomphys / pantea

A Python library for developing machine learning interatomic potentials, based on JAX.
https://pantea.readthedocs.io
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The total energy of MD simulator is not conserve in NVE ensemble #64

Open hghcomphys opened 1 year ago

hghcomphys commented 1 year ago

There is small fluctuation in the total energy of LJ system when input thermostat is None.