ASE

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

Basics: single-structure evaluation

Basics: single-structure evaluation

Geometry optimization (LBFGS)

Geometry optimization (LBFGS)

NVE molecular dynamics

NVE molecular dynamics

NVT molecular dynamics

NVT molecular dynamics

NPT molecular dynamics

NPT molecular dynamics

Density of states (DOS) and bandgap calculation

Density of states (DOS) and bandgap calculation