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compute_ani

sci_form::ani::api

Function compute_ani 

Source 
pub fn compute_ani(
    elements: &[u8],
    positions: &[[f64; 3]],
    config: &AniConfig,
    models: &HashMap<u8, FeedForwardNet>,
) -> Result<AniResult, String>
Expand description

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

elements: atomic numbers. positions: [x,y,z] coordinates in Ångström. config: computation parameters. models: pre-loaded element→network map (from weights::load_weights).