Tutorials

The diffpes tutorials use MyST text notebooks. These Markdown files contain executable code cells. The documentation build executes the cells and shows their outputs. Git stores the reviewable plain-text sources.

• Quickstart: From Bands to a Differentiable ARPES Spectrum
• Inspect and persist a certified forward run
• Geometry and Kinematics

• Quickstart: Build a synthetic band structure. Simulate two ARPES fidelity levels and differentiate the spectrometer model with jax.grad.

• Inspect and persist a certified forward run: Read bounded claims and differentiable evidence. Save canonical JSON and attach the same record to an HDF5 result.

• Geometry and kinematics: Build k-space rasters, detector frames, inner-potential scans, and a geometry Jacobian.

The project is developing more complete examples:

• Loading VASP output and simulating a basic ARPES spectrum

• Stepping through the six simulation fidelity levels

• Polarization-dependent matrix element effects

• Gradient-based recovery of band-structure parameters from spectra

Read the guides for theory and architecture. Read the API reference for complete function documentation.