Modelling ligand exchange in metal complexes with machine learning potentials
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 labelle...
| Hlavní autoři: | , , , , |
|---|---|
| Médium: | Dataset |
| Jazyk: | English |
| Vydáno: |
University of Oxford
2024
|