aiqm / torchani

Accurate Neural Network Potential on PyTorch
https://aiqm.github.io/torchani/
MIT License
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how to get the para in Torchaani.aevComputer (RCR, RCA, ETAR, SHFR, Etaa, Zeta, SHFA, SHFZ, 3) #624

Open Zbless opened 1 year ago

Zbless commented 1 year ago

Thank you very much for providing an excellent project. I now have a new data for training. I now have a parameter of Torchaani.aevComputer (RCR, RCA, ETAR, SHFR, Etaa, Zeta, SHFA, SHFZ, 3). These parameters have been provided in your project. So how should I calculate these parameters to adapt to my new data? Looking forward to your solution