matsci-parse

A TypeScript library and web toolset for parsing, transforming, and analyzing atomistic materials science data.

Crystal structures, periodic systems, volumetric fields (electron density, electrostatic potentials), symmetry operations, lattice geometry — all handled in a fully functional, tree-shakeable style.

pnpm add matsci-parse

What's inside

| Module | What it does | |---|---| | io/ | Parse/write CIF, VASP (POSCAR, CHGCAR), Quantum ESPRESSO (pw), XYZ, XSF, PDB, GRO, Gaussian cube, AiiDA, Optimade | | structure/ | Create, query, and manipulate crystal structures — sites, species, supercells, canonicalization, hashing | | lattice/ | Lattice creation (cubic, hexagonal, monoclinic, etc.), parameters, metric tensor, reciprocal space, volumes | | symmetry/ | Space group data, Brillouin zone paths (seekpath), symmetry operations via moyo-wasm | | site/ | Site-level operations: cartesian/fractional conversion, distances, periodic wrapping | | species/ | Element/species types with optional arbitrary properties | | volumetric/ | N-dimensional volumetric data arrays — creation, elementwise ops, channel ops, spatial transforms (crop, pad, resize, upsample, downsample, sample) | | matrix/ | Linear algebra primitives (3×3, 4×4): inverse, determinant, LLL reduction, vector ops | | units/ | Length, angle, and energy conversions | | data/ | Periodic table reference (symbols, atomic numbers, masses) |

Quick example

import { fromCIF } from "matsci-parse";
import { volume } from "matsci-parse/core/lattice/volume";

const structure = fromCIF(cifText);
const V = volume(structure.lattice); // cell volume in ų

Docs

Full API reference: pnpm run docs → docs/index.html