Add sGNN support for small molecules (ABn, like PF6)

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 sGNN support for small molecules (ABn, like PF6) #167

Closed KuangYu closed 9 months ago

KuangYu commented 9 months ago

Add sGNN support for small molecules (ABn, like PF6)
Also, add new input entries in MolGNNForce, to allow specification of different atom type indices and max_valence for each sGNN model, rather than always using the global values in graph.py
Add PF6 sGNN example