Examples

Structure minimization and constant temperature MD using ASE interface

Structure minimization and constant temperature MD using ASE interface

Train Neural Network Potential From NeuroChem Input File

Train Neural Network Potential From NeuroChem Input File

Computing Vibrational Frequencies Using Analytical Hessian

Computing Vibrational Frequencies Using Analytical Hessian

Computing Energy and Force Using Models Inside Model Zoo

Computing Energy and Force Using Models Inside Model Zoo

Construct Model From NeuroChem Files

Construct Model From NeuroChem Files

Using TorchScript to serialize and deploy model

Using TorchScript to serialize and deploy model

Train Your Own Neural Network Potential

Train Your Own Neural Network Potential

Train Neural Network Potential To Both Energies and Forces

Train Neural Network Potential To Both Energies and Forces