User guide

ANI models expects all coordinates to be in Angstrom, all energies to be in Hartree and forces in Hartree/Angstrom.

Getting started

• Fundamentals of TorchANI
• Migrating to TorchANI 2

Molecular dynamics and second-order properties

• Molecular dynamics using ASE
• Computing vibrational frequencies

Extending TorchANI

• Using DFT-D3 dispersion
• Using xTB repulsion
• Extending the local atomic features: AEVs with custom terms and cutoffs

Manipulating ANI Datasets

• Basic usage of ANIDataset
• Advanced usage of ANIDataset

Training and deploying NN-IPs

• Training an ANI network using a custom script
• Using TorchScript to serialize models

Working with legacy NeuroChem files

• Constructing a TorchANI model from NeuroChem files