mod lj

module lj

Canonical reduced-unit Lennard-Jones catalog configuration.

Variables

const CALIBRATION_ENERGY_TOLERANCE: f64

Maximum energy difference used by the development-only exact-minimum check.

const CALIBRATION_GRADIENT_TOLERANCE: f64

Maximum gradient norm used by the development-only exact-minimum check.

const CALIBRATION_IRA_TOLERANCE: f64

Maximum IRA Hausdorff distance used by the development-only identity check.

Functions

fn accepts_repeated_quench(source_energy: f64, candidate_energy: f64, gradient_norm: f64, ira_distance: f64) -> bool

Whether a repeated development quench returns to its search-discovered source minimum closely enough to measure descriptor noise.

fn descriptor_space() -> DescriptorSpace

Fixed-dimensional universal invariant space used by every LJ catalog size.

fn discovered_minimum_id(n_points: usize, source_seed: u64, energy: f64) -> String

Stable calibration identity derived only from a search seed and its freshly evaluated quenched energy.

fn fresh_evaluation(n_points: usize, coordinates: &[f64]) -> Result<FreshEvaluation, String>

Fresh reduced-unit LJ energy and forces for receiving-side validation.

fn parse_reference_coordinates(text: &str, n_points: usize) -> Result<Vec<f64>, LjCatalogPresetError>

Parse the whitespace-separated three-column coordinate format used by the Cambridge Cluster Database Lennard-Jones reference files.

fn perturb_reference(reference: &[f64], n_points: usize, seed: u64, sigma: f64) -> Result<Vec<f64>, LjCatalogPresetError>

Apply a deterministic independent Gaussian perturbation while preserving the reference centroid exactly on each Cartesian axis.

fn reference_coordinates(n_points: usize) -> Result<Vec<f64>, LjCatalogPresetError>

Deterministic nonoverlapping reference used to configure a coordinator.

fn system_signature(n_points: usize) -> Result<SystemSignature, LjCatalogPresetError>

Canonical system signature for one reduced-unit LJ cluster size.

fn validator_config(reference_coordinates: &[f64], descriptor_dim: usize) -> Result<ValidatorConfig, LjCatalogPresetError>

Receiving-side validation settings for one LJ coordinate reference.

Enums

enum LjCatalogPresetError

Invalid Lennard-Jones catalog preset input.

InvalidSiteCount

At least two sites are required for a Lennard-Jones cluster.

CoordinateDimension

Cartesian length must be exactly three times the site count.

DescriptorDimension

Descriptor dimension must be positive.

ReferenceCoordinates

A development reference does not contain exactly one finite XYZ row per site.

CalibrationPerturbation

A development perturbation has invalid dimensions or scale.