Module api 

Public API for ANI machine-learning potentials.

Provides the top-level functions compute_ani() for energy evaluation and force computation from molecular geometries.

Structs

AniConfig

Configuration for ANI computation.

AniResult

Result of an ANI energy/force calculation.

Functions

compute_ani

Compute ANI energy (and optionally forces) for a molecular geometry.

compute_ani_batch

Batch-compute ANI energies for multiple molecules in parallel.

compute_ani_test

Compute ANI energy using internally-generated test weights.