sci_form/ani/mod.rs
1//! ANI (Accurate NeurAl networK engINe) machine-learning potentials.
2//!
3//! Implements the ANI potential family for fast energy and force prediction
4//! with near-DFT accuracy using neural-network inference on Behler-Parrinello
5//! atomic environment vectors (AEVs).
6//!
7//! Architecture: positions → neighbor list → AEVs → per-element NN → total energy.
8//! Forces are computed via analytical backpropagation through the AEV pipeline.
9
10pub mod aev;
11pub mod aev_params;
12pub mod api;
13pub mod cutoff;
14pub mod gradients;
15pub mod neighbor;
16pub mod nn;
17pub mod weights;
18
19pub use api::{compute_ani, AniConfig, AniResult};