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
Python Module Index
Python Module Index
a
a
aenet
aenet.trainset
