Clear Instructions for Usage

[CPrescher]

Hi there,

I am really interested in MD with deep-learning potentials. Through your publications, I have recognized the TensorMol package. However, after browsing through the code examples and notebook, it is still not clear to me, how TensorMol can be used for general purpose. Did I miss a manual somewhere?

I am in particular interested in getting better simulations for the system SiO2 and MgSiO3 (periodic boundary conditions) at very high pressures. Currently, classic potentials fail completely and ab-initio MD is limited to a small number of atoms. Is this possible with TensorMol? How do I set up the learning? How do I perform the simulations?

Best wishes, Clemens