ZhouHUB / pyIID

Monte Carlo Based Diffraction Simulation
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Demo code #30

Open CJ-Wright opened 8 years ago

CJ-Wright commented 8 years ago

We should have some example codes, which show off the major features of the code and the 3 core requirements for a simulation.

  1. Potential Energy Surface
  2. Atoms
  3. Ensemble

We should also show how to make a potential energy surface from a collection of potential energies, including experimentally derived potentials.