Example with atomic charges?

aiqm / aimnet

Atoms In Molecules Neural Network Potential

MIT License

97 stars 27 forks source link

Open ghutchis opened 5 years ago

ghutchis commented 5 years ago

Is there an example or a method to get the atomic charges? It's not obvious how to get the electrostatic components from the model.

Thanks!

peverati commented 3 years ago

I second this request. Not clear how to specify a charge in the molecule...