Support to do gradient calculation on a loss function from trajectory

deepmodeling / DMFF

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

GNU Lesser General Public License v3.0

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Support to do gradient calculation on a loss function from trajectory #165

Closed ice-hanbin closed 3 months ago

ice-hanbin commented 5 months ago

Add DiffTraj to provide a support to do gradient calculation on a loss function from trajectory, write the doc, example and test about DiffTraj above.