Simulation results and analysis data for "Role of anisotropic electronic friction in laser-driven hydrogen recombination on copper"
Authors/Creators
-
1.
University of Vienna
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2.
University of Warwick
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3.
Imperial College London
Description
This archive contains postprocessed simulation results, ML model validation data, analysis results and figure plotting scripts related to the publication: "Role of anisotropic electronic friction in laser-driven hydrogen recombination on copper", accepted in Physical Review Letters.
Contents
| File | Description |
| Project.toml | Julia environment file listing the package dependencies for the simulation and plotting scripts. For custom package versions, exact git commits are provided, and all dependencies were confirmed working as of 1st October 2026. |
| makie_defaults.jl | Plot theming settings |
Data files/
Two-temperature model profiles – 2TM1D-toponly[...].csv
The number after J describes the laser fluence in J * m^-2. The starting temperature is given in units of Kelvin. Times are given in picoseconds.
Example desorption trajectories – Cu111_(LDFA|ODF)_desorption_XYZ_postprocessed.jld2
Julia Data format files containing the results of individual simulations in which desorption was observed. These include positions, velocities, forces, potential energy, noise, LDFA/ODF friction tensors, plus simulation parameters.
Nudged Elastic Band (NEB) data:
- ase-NEB file containing optimisation steps
- Minimum energy path data and spline fit used to estimate the exact barrier.
- XYZ structures for the optimised NEB images.
ML Model validation data – h2cu-facets-validation-results.xyz
XYZ formatted structure representations of the structure files used for machine learning model validation. Energies and forces in the files were calculated using Density Functional Theory as described in the Supporting Material.
Large-scale simulation results
All files are given as CSV tables with at least the following columns.
| Column label | Description |
| parameter_set | Index determining starting conditions. In general, parameter sets 1–14 are Cu(111). Sets 1–7 are LDFA and 8–14 are ODF, and within each group the sets run through laser fluences 10, 20, 40, 60, 80, 100 and 120 J m⁻². For further details, see the plotting scripts. |
| job_id | Cluster job ID, usually left out |
| Surface_Desorption | Desorption flag (0 = no desorption) |
| Desorption_angle | Desorption angle. Empty when there was no desorption. |
| Final_time | Simulation end time in atomic units |
| Time_to_desorption_fs | Time to desorption in fs (not present in all files) |
| Final_v, Final_J | Final vibrational and rotational quantum numbers of H₂ |
Example Simulation files/
H2Cu_dynamics.jl and DynamicsFunctions.jl contain the functions needed to run the dynamics simulations used in this work. full_simulation.jl demonstrates an example for the creation of all combinations of different parameters screened in a dataset, and running large-scale simulations with trivial parallelisation.
Final figures/
The image files used in the manuscript and supporting material.
Plotting scripts/
This folder contains the Julia scripts using the data files described above to generate all figures for this work.
Files
H2Cu-data-repo.zip
Additional details
Related works
- Is described by
- Publication: 10.1103/sply-f2km (DOI)
Dates
- Accepted
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2026-09-29
Software
- Programming language
- Julia