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

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

NVIDIA ALCHEMI Toolkit

Running UPET / PET-MAD models through nvalchemi-toolkit’s batched data pipeline and MD integrators via UPETWrapper: single-structure and batched evaluation, geometry optimization with FIRE, and molecular dynamics in the NVE, NVT, and NPT ensembles. These examples require the optional nvalchemi extra: pip install "upet[nvalchemi]".

Basics: single-structure evaluation

Basics: single-structure evaluation

Batched evaluation

Batched evaluation

Geometry optimization (FIRE)

Geometry optimization (FIRE)

NVE molecular dynamics

NVE molecular dynamics

NVT molecular dynamics

NVT molecular dynamics

NPT molecular dynamics

NPT molecular dynamics