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aiqm / aimnet

Atoms In Molecules Neural Network Potential
MIT License
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Retraining model with D4 correction #4

Open atom-moyer opened 5 years ago

atom-moyer commented 5 years ago

Hi,

I am interested in retraining the CHONSFCl-SMD model with the d4 correction baked into the model because GPUs are able to out compute the dispersion correction on a CPU for molecules with ~100 atoms.

Do you have plans to release the full dataset with CHONSFCl dataset? Would you be interested in collaborating with me? This model is perfect for molecular design which is what I am using it for.

Thanks, Adam Moyer