A dataset of gas-phase and supported transition metal particles for machine learning forcefield training.
收藏Figshare2025-08-19 更新2026-04-28 收录
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资源简介：
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.This dataset contains the following structures:400+ structures of palladium in gas-phase, size 1 to 55 atoms, optimised at the DFT/RPBE+D3 level,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.
创建时间：
2025-08-19
