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Already ase interface exists for this potential in python packages along with training.
See for example :
[PyNEP](https://github.com/bigd4/PyNEP)
[calorine](https://gitlab.com/materials-modeling/c…
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I would like to be able to access gradients of descriptors w.r.t. atomic coordinates for some prototype work I am doing with Calorine. Would it be possible to write a function for this in `NEP_CPU`, @…
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- **UAMQP Package Version**: Cloned from the repo
- **Operating System**: Mac
```
ProductName: macOS
ProductVersion: 14.0
BuildVersion: 23A344
```
- **Python Ver…
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Hello, dear developers：
I have been watching how gpump-wizard calculates the elastic constant for a long time, but I still don't know how to set the elastic constant that allows gpump-wizard to c…
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**Submitting author:** @yqshao (Yunqi Shao)
**Repository:** https://github.com/Teoroo-CMC/PiNNAcLe
**Branch with paper.md** (empty if default branch): joss-paper
**Version:** v0.1.0
**Editor:** Pendin…
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**Submitting author:** @elindgren (Eric Lindgren)
**Repository:** https://gitlab.com/materials-modeling/calorine
**Branch with paper.md** (empty if default branch): joss-paper
**Version:** v2.2.1
**Ed…
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**Project details:**
- Project Name: GPUMD
- Github URL: https://gpumd.org/ and https://github.com/brucefan1983/GPUMD
- Category: Interatomic Potentials (ML-IAP)
- Labels: "ml-iap", "lang-cpp"…
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# Summary
Currently, the example file for the trained dipole moment model is not up to date to match recent changes in nep.
The header in the \`nep.txt\` file should be rewritten as `nep4 6 H C N…
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**Submitting author:** @elindgren (Eric Lindgren)
**Repository:** https://gitlab.com/materials-modeling/calorine
**Branch with paper.md** (empty if default branch): joss-paper
**Version:** v2.0
**Edit…
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It would be very useful to be able to compute the dipole during MD. My idea was to use `dump_observer`, where one would supply two models, `nep_main` and `nep_dipole`. `nep_main` would be used to run …