Data Structure and Workflow

The SHNITSEL data is stored in xarray format, using xarray.Dataset objects for efficient handling of multidimensional data. Key dimensions include electronic states, couplings, atoms, and time frames for dynamic data. The dataset is scalable and compatible with large datasets, stored in NetCDF4 format within HDF5 for optimal performance. Tools for data processing, visualization, and integration into machine learning workflows are provided by the shnitsel Python package:

Code     Tutorials