Code performs linear regression on simulated band structure data for MoS2. For effective mass calculations, we use a quadratic (parabolic) fit (degree = 2) for our data. This is an example where knowledge of the behavior of the dispersion relation in the vicinity of the conduction band minimum guides us to choose a quadratic fit. Even though a higher degree polynomial fit, e.g. degree = 4 produces a better accuracy (higher R-squared value), it leads to overfitting of the data.
c_band.csv: conduction band data for MoS2 crysal calculated using quantum espresso software package. x represents crystal momentum (2pi/a), and y represents energy (eV).
analysis.py: code to perform parabolic fit of the simulated band structure data.