Scripts used during my PhD at University of Copenhagen:
Basic Analysis
- uv_sim.py - replots the uv-vis spectra based on oscillator strengths and transition energiers from a quantum chemical problem
- EDD.py - creates the executable for Gaussian software to make the electron density difference plots Machine Learning
Creation of feature vectors Machine Learning - including learning curves Analysis - plots of the structures with largest error, and the trend between predicted and actual values of the HOMO energies