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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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Hotfix in BCC parametrization #73

Closed Ericwang6 closed 1 year ago

Ericwang6 commented 1 year ago

replace raising error with warnings for non-matched bcc