ViPErLEED Supporting Information – LEED-I(V) Fe₂O₃(1-102)-(1×1)

This dataset contains two archives that serve as supporting information to the ViPErLEED paper titled "ViPErLEED package I: Calculation of I(V) curves and structural optimization". The archives contain quantitative low-energy electron diffraction — LEED-I(V) — measurements and calculations for the Fe₂O₃(1-102)-(1×1) surface.

For up-to-date information on ViPErLEED see our homepage at https://www.viperleed.org. The ViPErLEED source code is hosted on GitHub under https://github.com/viperleed.

Below is a list of the contents of the two archives. For details, see the respective README files.

LEED-IV_data_Fe2O3-1x1/
├── edit_Fe2O3(1-102)-1x1.csv            <-- Curve-Editor Edit file
├── EXPBEAMS_Fe2O3(1-102)-1x1.csv        <-- Final extracted I(V) curves
├── IV_videos/                           <-- Raw LEED-I(V) videos
│   └── ...
├── pattern_file_Fe2O3(1-102)-(1x1).csv  <-- Pattern file used by the Spot Tracker
├── raw_image_E=261.5.png                <-- Representative snapshot LEED pattern
├── README.txt                           <-- This README file
├── Spot_Tracker-extraction/             <-- Spot-Tracker logs and results
│   └── ...
└── Spot_Tracker-mask_1x1.tif            <-- Mask used by the Spot Tracker

LEED-IV_calculation_Fe2O3-1x1/
├── errors_summary/                      <-- Uncertainties for fitted structure
│   └── ...
├── history.info                         <-- List of calculations steps and notes
├── history/                             <-- Intermediate inputs and outputs
│   └── ...
├── Fe2O3_inputs/                        <-- Initial inputs
│   ├── POSCAR
│   ├── PARAMETERS
│   └── EXPBEAMS.csv
├── Fe2O3_converged/                     <-- Final structure#
│   ├── CONTCAR_relaxed
│   ├── LEED_to_DFT_atom_numbers.txt
│   ├── POSCAR_bestfit
│   └── VIBROCC_bestfit
└── README.txt                           <-- This README file