Script for plotting energy/forces train and testing
MES-physics opened this issue · comments
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 point to the page?
Thanks very much.
Do you mean the Jupyter notebook in this folder?
https://github.com/brucefan1983/GPUMD/tree/master/examples/nep_potentials/PbTe/train
No it doesn't look the same. I'm not on a jupyter . I don't think it was on github.
It was on some other website for GPUMD/NEP? It shows the script on an entire page, and a link at the bottom for downloading the python script.
Then the documentation?
It must be somewhere in the docs, but it is not this page: https://gpumd.org/tutorials/nep_tutorial.html
The matplotlib script was an entire page with a download link at the bottom.
I believe the script included a calculation for RMSE.
Perhaps the most important thing you need to read is the documentation of the output files from the nep executable: https://gpumd.org/nep/output_files/
Wrting codes to analyze the outputs is then straightforward.
Thanks.
OOPs! I found the link for those who want it.
https://pynep.readthedocs.io/en/latest/auto_examples/plot_calcefs.html
It's in the pynep docs.
Good! For Python stuff, go for pynep and calorine (https://calorine.materialsmodeling.org/).
GPUMD itself is pure CUDA style.