Works with user defined Ensemble Average Strategy by providing uncertainty estimation function
If no Strategy given simple mean is calculated
2. Tests
Calculator works with ASE Optimization Module
Calculator works with ASE MD Module
Calculator works with SchNet Batchwise Optimization
Results from Batchwise Optimization with SchNet Batchwise Calculator and
Batchwise Optimization with Ensemble Calculator differ on average by 0.01 %
Comparision was made by RMSD of atomic positions (after rotational alignment)
3. Open Issues/ToDos
implementation of get_stress method throws error message if ase.visualize.view or TrajectoryWriter used
Confirm if nn.ModuleDict is best option (based on the assumption that uncertainty estimation functions for specific models in the ensemble are easier to implement if it can be accessed by name
Ensemble Calculator
1. Content
2. Tests
3. Open Issues/ToDos