Welcome to TorchANI’s documentation!¶
TorchANI is a PyTorch implementation of ANI, created and maintained by
the Roitberg group. TorchANI contains classes like
AEVComputer, ANIModel, and EnergyShifter that can
be pipelined to compute molecular energies from the 3D coordinates of
molecules. It also include tools to: deal with ANI datasets(e.g. ANI-1,
ANI-1x, ANI-1ccx, ANI-2x) at torchani.data, import various file
formats of NeuroChem at torchani.neurochem, and more at torchani.utils.
Getting Started
Examples
- Computing Energy and Force Using Models Inside Model Zoo
- Structure minimization and constant temperature MD using ASE interface
- Using TorchScript to serialize and deploy model
- Computing Vibrational Frequencies Using Analytical Hessian
- Construct Model From NeuroChem Files
- Train Your Own Neural Network Potential
- Train Neural Network Potential To Both Energies and Forces
- Train Neural Network Potential From NeuroChem Input File