Modelling ligand exchange in metal complexes with machine learning potentials
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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
