Create examples

[ElliottKasoar]

Possibly via Jupyter notebooks, examples other than the test cases would be useful.

examples shall contain

• single point

  • periodic - NaCl
  • non-periodic - Water

• geometry optimisation - NaCl

  • only coordinates
  • only cell vectors
  • fully flexible
  • constant volume and external pressure

• molecular dynamics - NaCl + Water

  • heating and cooling
  • NVE
  • NVT
  • NpT
  • other
  • rdf/vdos calculation
  • showcase of integration with
    • ASE (eg. diffusion constants) - NaCl + Water
    • dynasor (https://dynasor.materialsmodeling.org/)
    • pymatgen (https://pymatgen.org/)

• eos example - SiO2

• phonons example

  • Periodic - NaCl
  • Non-periodic - Ethanol via ASE

• descriptors - MOFs

• train and fine tune potential

  • plot loss, plot various convergence graphs
  • Demonstrate: Train -> Test -> Validation

• where cli exists one shall give an example of it.

• jupyter notebooks shall be saved both in repo and in google colab (we need to see best ways)