Test Split of the CBED Dataset for Parameter Identification

# CBED-ML: A Synthetic Dataset for Uncertainty-Aware Inverse Problems in Electron Diffraction This repository contains the **test split** of a high-fidelity synthetic dataset for **Convergent Beam Electron Diffraction (CBED)** parameter inference in magnesium diboride (MgB₂). The data was generated to evaluate **uncertainty quantification (UQ)** in scientific inverse problems, where parameters vary in their observability—from tightly constrained (e.g., sample geometry) to weakly constrained (e.g., thermal vibration tensors). ## File Structure ```f11f/├── f11f_cbed0090000.ity.h5├── f11f_cbed0091000.ity.h5├── ...├── f11f_cbed0099000.ity.h5└── labels.csv``` ### HDF5 Files (`*.h5`)Each `.h5` file contains **1,000 samples**:- `images`: `(1000, 320, 320)` — simulated CBED patterns (float16), preprocessed to 320×320 pixels - `filenames`: `(1000,)` — string identifiers (e.g., `"sample_00000.npz"`), used to join with `labels.csv` ### Labels (`labels.csv`)Columns:- `file`: base name of the corresponding `.h5` file (e.g., `f11f_cbed0090000.ity`)- `conf_0` to `conf_11`: **12 normalized physical parameters** (see below)- `label`: **sample thickness** in Ångströms (Å) > **Full 13-parameter vector** = `[conf_0, ..., conf_11, label]` All values in `labels.csv` are in **physical units**, not normalized. ## Parameter Definitions | Index | Symbol | Description | Units ||-------|--------|-------------|-------|| `conf_0–2` | `u₁₁(Mg)`, `u₃₃(Mg)`, `u₁₂(Mg)` | Mg Debye-Waller factors (thermal vibration) | pm² || `conf_3–5` | `u₁₁(B)`, `u₃₃(B)`, `u₁₂(B)` | B Debye-Waller factors | pm² || `conf_6–9` | `F₀₀₁`, `F₁₀₀`, `F₁₀₁`, `F₀₀₂` | Low-order structure factors (valence electron distribution) | Å || `conf_10–11` | `θₓ`, `θᵧ` | Beam tilt angles | degrees || `label` | `t` | Sample thickness | Å | Parameter ranges follow uniform sampling over physically realistic intervals (see paper Appendix, Table 1).