TorchANI
2.1.1

Getting Started

  • Installation
  • Tips

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

TorchANI's API

  • TorchANI
  • Model Zoo
  • Datasets
  • Utilities
  • NeuroChem
  • ASE Interface
  • Units
TorchANI
  • Docs »
  • Examples
  • View page source

Examples¶

Computing Energy and Force Using Models Inside Model Zoo

Computing Energy and Force Using Models Inside Model Zoo¶

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¶

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¶

Download all examples in Python source code: examples_python.zip
Download all examples in Jupyter notebooks: examples_jupyter.zip

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