DeltaML_BCL

Scripts for running different ESP and Delta-ML tests for LH2 complex. This repository accompanies the preprint at xxx.

• Delta_experiments.py contains code to generate all Delta-ML related learning curves
• ESP_experiments.py contains modules that perform the diverse tests of different Environment descriptors
• LC_PreProcessing.py carries out data extraction and pre-processing for the ML pipeline
• LearningCurves_no_ESP.py returns the learning curves for the delta-Ml and single fidelity KRR schemes without any environment descriptors
• PreProcessing.py contains codes to clean out data to prepare the trained models in making predictions over the entire trajectory of geometries
• run_experiments.py initiates runs of the different experiments
• Energy_prediction.py carries out the energy predicttion for the entire trajectory after having trained a simple KRR based Delta-ML model

Plotting routines to visualize the results can be accessed at plotgeneration.ipynb.

Rawdata of the LH2 complex will be made available on reasonable request.