Fix ADMP examples - Githubissues

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

151 stars 43 forks source link

Fix ADMP examples #126

Closed KuangYu closed 11 months ago

KuangYu commented 11 months ago

Fix the two examples, confirm them running correctly:

fluctuated_leading_term_waterff
peg_slater_isa Make map_atomtype and map_poltype available in generator (important for potential extensions)