PhysNet models #1
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the base model for para-ClPhOH
refined model
TL model
How to optimize a structure and calculate harmonic frequencies using ASE
The total of 3245 structures were used to train the base model at mp2/6-31g(d,p) level.
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Hi Silvan!
I put the base/refined/TL model, the corresponding .npz file, and the "evaluation" folder here. No results are provided. Please check and let me know if something else needs to be added.
Thank you so much.
Best regards
Kaisheng