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