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 ani_tm;
13pub mod api;
14pub mod cutoff;
15pub mod gradients;
16pub mod neighbor;
17pub mod nn;
18pub mod weights;
19
20pub use ani_tm::{compute_aevs_tm, is_ani_tm_supported, AniTmResult};
21pub use api::{compute_ani, AniConfig, AniResult};