Elements

A comprehensive Rust crate providing type-safe enumerations and rich metadata for all chemical elements of the periodic table and their isotopes. The crate includes all 118 elements from Hydrogen to Oganesson with detailed information for each isotope including mass numbers, relative atomic masses, isotopic composition, and identification of the most abundant isotope. Chemical properties are fully supported: standard atomic weights, oxidation states with validation, valence electrons, bond numbers, electron configurations with atomic orbitals, principal quantum numbers, and source-specific atomic, covalent, and van der Waals radii.

Would you like to see more information or features? Please open an issue or a pull request!

The crate is no_std, and optionally supports serde for serialization/deserialization and arbitrary for fuzzing.

Usage

Add this to your Cargo.toml:

[dependencies]
elements_rs = "0.1"

Basic Example

use elements_rs::{
    AtomicRadius, BondsNumber, CovalentRadius, Element, ValenceElectrons, VanDerWaalsRadius,
};

// Get an element
let carbon = Element::C;

// Access properties
println!("Name: {}", carbon.name());
println!("Atomic weight: {}", carbon.standard_atomic_weight());
println!("Valence electrons: {}", carbon.valence_electrons());

// Check oxidation states
assert!(carbon.is_valid_oxidation_state(4));
assert!(carbon.is_valid_oxidation_state(-4));

// Get bond information
let (min_bonds, max_bonds) = carbon.number_of_bonds();
assert_eq!((min_bonds, max_bonds), (4, 4));

// Source-specific radii are returned in angstrom.
assert_eq!(carbon.slater_atomic_radius(), Some(0.70));
assert_eq!(carbon.cordero_covalent_radius(), Some(0.76));
assert_eq!(carbon.bondi_van_der_waals_radius(), Some(1.70));

Working with Isotopes

use elements_rs::{
    Element,
    isotopes::{CarbonIsotope, Isotope, MassNumber, RelativeAtomicMass},
};

// Get a specific isotope
let carbon_12 = CarbonIsotope::C12;
println!("Mass number: {}", carbon_12.mass_number());
println!("Relative atomic mass: {}", carbon_12.relative_atomic_mass());

// Get the element-level monoisotopic mass convenience value
let carbon = Element::C;
assert_eq!(carbon.monoisotopic_mass(), 12.0);

// Work with the generic Isotope enum
let isotope = Isotope::C(carbon_12);

Parsing from Strings

use elements_rs::Element;
use std::str::FromStr;

// Parse element symbols
let oxygen = Element::from_str("O").unwrap();
let nitrogen = Element::from_str("N").unwrap();

Feature Flags

• serde (default): Enables Serialize and Deserialize implementations for Element and Isotope types
• arbitrary: Enables Arbitrary implementations for Element and Isotope types, useful for fuzzing

Contributing

Install prek and set up the pre-commit hooks:

cargo install prek
prek install

License

This project is licensed under the same terms as the parent EMI monorepo.