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
.
- 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