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Zenodo
2026
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| Online Access: | https://doi.org/10.5281/zenodo.18944140 |
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- <h1>DFT Dataset of CO Adsorption on Transition-Metal Surfaces for Neural-Network Potential Training</h1> <p>B. Klumpers, E.J.M. Hensen, I.A.W. Filot*</p> <h2>Summary</h2> <p>This dataset contains density functional theory (DFT) calculations of CO adsorption on transition-metal surfaces used to train neural-network interaction potentials for modeling CO adlayers. The reference data consist of spin-polarized slab calculations for 18 transition metals (Cr, Mo, W, Mn, Tc, Re, Fe, Ru, Os, Co, Rh, Ir, Ni, Pd, Pt, Cu, Ag, Au) and four representative surface motifs corresponding to common low-index and stepped facets. The dataset includes configurations spanning multiple adsorption sites, adsorbate arrangements, and coverages from dilute adsorption to one monolayer. Structures were designed to sample distinct local chemical environments relevant to lateral adsorbate interactions. Calculations were performed using generalized gradient approximation exchange–correlation functionals (PBE and revPBE), with additional calculations including Grimme D3 dispersion corrections. The resulting DFT energies form the training and validation data for atomic neural-network potentials capable of reproducing the potential energy surface of CO adlayers across a wide range of surface configurations.</p> <h2>Contents of the Archive Files</h2> <p>The Zenodo record contains four compressed archives:</p> <ul> <li> <p><code>singlets_PBE.tar.gz</code></p> </li> <li> <p><code>singlets_revPBE.tar.gz</code></p> </li> <li> <p><code>multiplets_PBE.tar.gz</code></p> </li> <li> <p><code>multiplets_revPBE.tar.gz</code></p> </li> </ul> <p>These archives contain the raw output of the spin-polarized DFT calculations used to construct the dataset described above. All calculations were performed with the <strong>VASP</strong> electronic-structure package, and each configuration is represented by the corresponding <strong><code>OUTCAR</code></strong> file containing the complete electronic-structure output (including total energies, forces, magnetic moments, and calculation settings).</p> <p>The four archives differ along two dimensions:</p> <ol> <li> <p><strong>Exchange–correlation functional</strong></p> <ul> <li> <p><code>PBE</code>: calculations performed with the PBE generalized gradient approximation functional.</p> </li> <li> <p><code>revPBE</code>: calculations performed with the revised PBE functional.</p> </li> </ul> </li> <li> <p><strong>Adsorbate configuration type</strong></p> <ul> <li> <p><code>singlets</code>: configurations containing <strong>a single CO molecule adsorbed on the surface</strong>.</p> </li> <li> <p><code>multiplets</code>: configurations containing <strong>multiple CO molecules on the same surface</strong>, sampling a range of coverages and lateral interaction geometries.</p> </li> </ul> </li> </ol> <h3>Directory Structure</h3> <p>Each archive follows the same hierarchical directory structure:</p> <div> <div> <div> <div> <div> <div> <div> <div> </div> <div> <div> <div dir="ltr"> <div> <div><functional>/<br>├── <surface_motif>/<br>│ ├── <metal>_CO[_singlets]/<br>│ │ ├── <configuration>/<br>│ │ │ └── OUTCAR</div> </div> </div> </div> </div> </div> </div> </div> </div> <div> <div> </div> </div> </div> </div> </div> <p>where the levels correspond to the following information:</p> <p><strong>1. Exchange–correlation functional</strong></p> <p>The top-level directory indicates the functional used in the calculations:</p> <div> <div> <div> <div> <div> <div> <div> <div> </div> <div> <div> <div dir="ltr"> <div> <div>PBE/<br>revPBE/</div> </div> </div> </div> </div> </div> </div> </div> </div> <div> <div> </div> </div> </div> </div> </div> <h3><strong>Surface motif</strong></h3> <p>Within each functional directory, calculations are grouped according to the surface model used. Four representative motifs are included:</p> <ul> <li> <p><code>A3</code></p> </li> <li> <p><code>A4</code></p> </li> <li> <p><code>A5</code></p> </li> <li> <p><code>B5</code></p> </li> </ul> <p>These correspond to different slab geometries representing common <strong>low-index and stepped transition-metal surfaces</strong> used to sample distinct adsorption environments.</p> <h3><strong>Metal and adsorbate system</strong></h3> <p>Within each surface motif directory, folders are defined for each <strong>transition metal</strong> included in the dataset. For example:</p> <div> <div> <div> <div> <div> <div> <div> <div> A4_Ag_CO_singlets<br>A4_Mo_CO_singlets<br>A4_Pd_CO_singlets<br>A4_Cu_CO_singlets</div> </div> </div> </div> </div> <div> <div> </div> <div>or, for multiplet configurations:</div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <div> <div> <div> </div> <div> <div> <div dir="ltr"> <div> <div>Re_CO<br>Co_CO<br>W_CO</div> </div> </div> </div> </div> </div> </div> </div> </div> <div> <div> </div> </div> </div> </div> </div> <p>Each directory corresponds to a <strong>CO–metal surface system</strong> for a given slab motif.</p> <h3><strong>Adsorption configuration</strong></h3> <p>Inside each system directory are subdirectories representing <strong>specific adsorption geometries</strong>.</p> <p>For <strong>singlet datasets</strong>, these correspond to individual adsorption sites, for example:</p> <div> <div> <div> <div> <div> <div> <div> <div> </div> <div> <div> <div dir="ltr"> <div> <div>top/<br>bridge/<br>4fold/</div> </div> </div> </div> </div> </div> </div> </div> </div> <div> <div> </div> </div> </div> </div> </div> <p>Each of these directories contains the <code>OUTCAR</code> file for the optimized structure.</p> <p>For <strong>multiplet datasets</strong>, the subdirectories represent <strong>distinct CO arrangements and coverages</strong> on the surface. These are labeled by identifiers (e.g., <code>2</code>, <code>3f</code>, <code>5f2</code>, <code>7</code>, <code>8f</code>, etc.) corresponding to different enumerated adsorbate configurations used to sample lateral interaction environments.</p> <h2>File Contents</h2> <p>Each configuration directory contains a single file: <code>OUTCAR</code></p> <p>This file is the full <strong>VASP output file</strong>, which includes:</p> <ul> <li> <p>total DFT energies</p> </li> <li> <p>atomic forces</p> </li> <li> <p>magnetic moments (spin polarization)</p> </li> <li> <p>electronic convergence information</p> </li> <li> <p>structural coordinates for each ionic step</p> </li> <li> <p>calculation parameters and convergence settings</p> </li> </ul> <p>These <code>OUTCAR</code> files serve as the <strong>primary raw data</strong> from which energies and forces were extracted for training and validating the neural-network interaction potentials.</p>