Modelling ligand exchange in metal complexes with machine learning potentials
收藏DataCite Commons2024-10-19 更新2025-04-16 收录
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https://ora.ox.ac.uk/objects/uuid:da5912c9-3277-478c-a61d-ea2a8ccf588e
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资源简介：
The deposited data sets accompany the publication Modelling ligand exchange in metal complexes with machine learning potentials and are necessary to reproduce the published results. It consists of: 1. MACE models for modeling Mg$^{2+}$ in water and Pd$^{2+}$ in acetonitrile, 2. Training data labelled by reference energies and forces, 3. Starting structures to run umbrella sampling simulations, 4. Plumed input files used in the umbrella sampling.
提供机构：
University of Oxford
创建时间：
2024-10-19
