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).