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