A dataset of gas-phase and supported transition metal particles for machine learning forcefield training.

<p dir="ltr">The data in the present dataset forms complementary information for a paper submitted by A. Boucher, B. Gauthier, C. Beevers, and A. Roldan in Feb. 2025.</p><p dir="ltr">This dataset contains the following structures:</p><ul><li>400+ structures of palladium in gas-phase, size 1 to 55 atoms, optimised at the DFT/RPBE+D3 level,</li><li>70+ structures of palladium supported on a-silica, size 1 to 8 atoms. Only pristine silica was considered in this work, optimisation was performed at the DFT/RPBE+D3 level.</li></ul><p></p>