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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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Add frontend for sGNN #125

Closed KuangYu closed 11 months ago

KuangYu commented 11 months ago
  1. Add frontend for sGNN, and the corresponding test
  2. Fixed a few problems in examples/water_fullpol, confirm that examples run
  3. Fixed a few problems in ADMPPmeGenerator