Dataset
Modelling ligand exchange in metal complexes with machine learning potentials
- Documentation:
- 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.
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Authors/Creators
+ Swiss National Science Foundation
More from this funder
- Funder identifier:
- https://ror.org/00yjd3n13
- Grant:
- 210737
- Publisher:
- University of Oxford
- Publication date:
- 2024
- DOI:
- Language:
-
English
- Keywords:
- Pubs id:
-
2013139
- Local pid:
-
pubs:2013139
- Deposit date:
-
2024-07-08
Terms of use
- Copyright date:
- 2024
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