Related Resources#

ODAT-SE Gallery#

ODAT-SE Gallery is a repository of sample data, working examples, and solver templates for various analysis techniques using ODAT-SE.

Analysis Examples#

Working examples for the following quantum beam diffraction experiments are included:

odatse-STR – Structure analysis by Total-reflection High-energy Positron Diffraction (TRHEPD)
odatse-SXRD – Surface X-ray Diffraction (SXRD) analysis
odatse-LEED – Low-energy Electron Diffraction (LEED) analysis
odatse-XAFS – Extended X-ray Absorption Fine Structure (XAFS) analysis

Each sample includes mesh data, input files (input.toml), execution scripts (do.sh), reference data, and visualization scripts. They can be run as-is to reproduce results.

Tutorials#

Tutorials illustrating custom solvers, Bayesian inference workflows, and optimization with the TTOpt (tensor train optimization) algorithm are also included:

gpr – Gaussian process regression: modeling an unknown function and estimating its minimum with a custom solver (minsearch)
linreg_with_noise – Linear regression and noise-level estimation via model evidence (pamc)
ttopt_benchmark – TTOpt with continuous parameters: minimizing analytical benchmark functions
qubo – TTOpt with discrete parameters: QUBO (Quadratic Unconstrained Binary Optimization) problems
mip – TTOpt with continuous and discrete parameters: mixed integer programs (MIP)

Each example provides a main script, ODAT-SE input files, sample data, and step-by-step tutorials.

Solver Templates#

Four types of templates are available for developing custom solvers. See Tutorial: Adding a Custom Solver for details.

user_function – Minimal script for quickly optimizing a Python function
function_module – pip install-able package template for analytical function solvers
solver_module – Template for solvers that compare against reference data
external_solver_module – Template for using external programs (C/Fortran, etc.) as solvers

How to Obtain#

$ git clone https://isspns-gitlab.issp.u-tokyo.ac.jp/takeohoshi/odat-se-gallery.git