deepmodeling / deepmodeling/deepmd-kit
[Feature Request] Deep model as collective variables in PLUMED
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enhancement
- Dominant language
- Python
- Stars
- 2k
- Forks
- 649
- Avg merge
- 6d 18h
- Merged PRs (30d)
- 15
Description
**Summary**
Implementation of deep model, especially deep wannier, as a collective variable module in PLUMED.
**Detailed Description**
The global dipole calculated by a deep wannier model could be implemented as a collective variable in PLUMED for enhanced sampling purpose. It's helpful to also have atomic dipole implemented.
**Further Information, Files, and Links**
Contributor guide
Assessment
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