ænet-python
  • Installation & Set-up
  • Choosing an Implementation
  • Structure conversion and manipulation
  • Basic Structure Transformations
  • Advanced Structure Transformations
  • Data acquisition with tools/sconv
  • Command-line tools
  • Structure featurization
  • Training ANN Potentials (Fortran)
  • Using ANN Potentials with ænet’s Fortran Binaries
  • ænet training set files
  • PyTorch-Based Featurization
  • PyTorch-based Training
  • PyTorch Dataset Options
  • Using ANN Potentials with the PyTorch Implementation
  • Neighbor Lists
  • Defining Command-line tools
  • Documentation Example Testing
  • Analytical Gradients for Chebyshev AUC Descriptors
  • Unified HDF5 Torch Cache Schema
  • API Reference
ænet-python
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