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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 methods for QEq
#184
Open
ChiahsinChu
opened
1 month ago
ChiahsinChu
commented
1 month ago
add
method
in API for QEq
set the original method as
root_finding
(default)
add
mat_inv
(matrix inversion) and
pgrad
(projected gradient) method
method
in API for QEqroot_finding
(default)mat_inv
(matrix inversion) andpgrad
(projected gradient) method