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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[Feature Request] QEQ model’s parameterization for conductive electrodes with DMFF #89

Closed gust-07 closed 1 year ago

gust-07 commented 1 year ago

Summary

  1. QEq(Charge Equalization) model
  1. parameter optimization

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Motivation

Obtain energy functional expression.

Suggested Solutions

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Any suggestions and comments on this solution are welcomed !

Further Information, Files, and Links

1.Thomas-Fermi model :J. Chem. Phys. 153, 174704 (2020); https://doi.org/10.1063/5.0028232 2.Fully-Periodic CPM MD:J. Chem. Phys. 156, 184101 (2022); https://doi.org/10.1063/5.0086986

WangXinyan940 commented 1 year ago

Thanks to the contribution of @gust-07 , the QEQ model has been published in our 1.0.0 release as one of the most important features. This issue would be closed.