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Published 20 hours ago • verified publisher icon openmm

Expose properties from model other than forces and energies?

Open orionarcher opened this issue 5 months ago • 6 comments

Some MLFF models expose properties other than the forces and energies. For example, CHGnet also predicts the magnitude of the magnetic moment. Is there a way to access these values through OpenMM or OpenMM-torch while the simulation is running?

orionarcher avatar Sep 18 '24 13:09 orionarcher