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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 also tried this code, plot_errorvsdistance.py, and got this error:
Please help. I expect the line with 'forces' will fail next too.
Traceback (most recent call last):
File "/home/m/GPUMDcalc…
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The results of lammps +plumed cannot be replicated with gpumd+plumed.
This may be due to the incompleteness of the gpumd interface with plumed.
One possible reason is that, the thermostat and baro…
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Hi @bigd4, would it be possible to add an option to suppress the potential parameter printing when using the NEP potential with a Python interface ?
I am not very much familiar with C++, Thus am as…
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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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**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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Looking forward to your reply!
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I installed PyNEP by setup.py and tried to run the example, and getting this error. I'm sure it is something simple I didn't do? Thanks for help!
$ plot_select_structure.py
Traceback (most recen…
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After installing PyNEP into a python environment via pip, and setting the PYTHONPATH, what further steps are need to access and run select.py?
I also did ```chmod +x select.py```.
I also put the …
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Hi, I saw a page where you had the scripts for plotting the NEP vs DFT data in matplotlib, available for download with a link at the bottom of the page, and now I can't find them.
Can you please poi…