Examples

Runnable tutorials covering UPET workflows. Each example can be downloaded as a Python script or Jupyter notebook from the link at the bottom of its page.

ASE simulations

Runnable end-to-end ASE workflows: single-point evaluation, geometry optimization, and molecular dynamics in the NVE / NVT / NPT ensembles.

Energy and forces

Energy and forces

Geometry optimization (LBFGS)

Geometry optimization (LBFGS)

NPT molecular dynamics

NPT molecular dynamics

NVE molecular dynamics

NVE molecular dynamics

NVT molecular dynamics

NVT molecular dynamics