Ep/ensemble calc #537
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Ep/ensemble calc #537
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…chwise_opt_w_calc
Batchwise optimizer and ensemble NN and calculator are implemented
…g/schnetpack into jl/batchwise-and-ensemble
Sh jl/update lammps
Mg/docs tut05
Jl/batchwise and ensemble
Add ensemble average functionality with user defined and provided uncertainty measurement Test Ensemble Calculator with ASE Optimitation and ASE MD code Test Ensemble Calculator with Batchwise optimization Results from Batchwise Optimization with Batchwise Calculator and Batchwise Optimitation with Ensemble Calculator differ on average 0.01 % Comparision by RMSD of atomic positions
update testing batchwise opt with ensemble
ASE base calculator with this the ase gui error does not occur
ensemble calc
simple ensemble average adapted to current implementation
Adapting ensemble calc average strategy class
default ensemble_strategy add docstring
# 537 regarding
…ecified separately
epens94
approved these changes
Jul 10, 2023
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replaced ethanol model:
- old model was not compatible with CastTo64 transform anymore
- new model is trained on rmd17 instead of md17
now implemented:
SpkCalculator
SpkEnsembleCalculator <- inherits from SpkCalculator
BatchwiseCalculator <- inherits from SpkCalculator
BatchwiseEnsembleCalculator <- inherits from SpkEnsembleCalculator
SimpleEnsembleAverage (example for a particular average strategy)
the calculators have two new methods (to allow for more modular classes):
_collect_results <-- calculates model outputs and converts property units
_ase_specific_output_format <-- for individual structures this converts energy output to scalar value, for batches of structures it keeps the output in array form
updated batchwise optimization howto jupyter notebook --> 01_howto_batchwise_relaxations.ipynb
added howto_ensemble_calculations jupyter notebook --> 02_howto_ensemble_calculator