A slowly growing repository of code snippets

Here I share some examples of potentially useful code snippets for topics in chemistry/physics, molecular modeling, data fitting, and data visualization. Some (but not all) have associated blog posts with more detailed explanations here. Note that these examples are for tutorial purposes only.

Cartesian to fractional coordinate conversion

cartesian_to_fractional.py

Rotation of a molecular structure

rotatexyz.py

XYZ file of optimized coordinates from MOPAC output

mop_to_xyz.py

Matplotlib examples

matplotlib_examples.py

Boltzmann statistics

boltzmann.py

Polynomial fitting

polyfit.py

PIB (1D) eigenstates 

1d_pib.py