crystal-structure

Curated list of known efforts in materials informatics, i.e. in modern materials science

The software ReciPro makes various crystallographic calculations, visualizes a crystal structure, simulates diffraction patterns and TEM image, indexes diffraction spots, plots stereographic projection, and so on.

Automatic generation of crystal structure descriptions.

Monte Carlo and Molecular Dynamics Simulation Package

Generative framework for crystal structure prediction and de novo generation of inorganic crystals.

Data structures, algorithms, and parsing for crystallography

A code for generating irreducible site-occupancy configurations

Official public repository for the XtalOpt crystallographic multi-objective variable-composition evolutionary algorithm

Run LAMMPS molecular dynamics in your browser: visual input-script builder, MD notebook with an engine checked against native LAMMPS, CMake compiler helper, and a GPU 3D viewer for LAMMPS data/dump, XYZ, PDB and CIF. No install, nothing uploaded.

Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats

PyQt based GUI tool which allows to visualize, design and export the lattice graph models.

Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Science

[OPEN Survey] A collection of papers on XRD-based crystal structure identification and analysis.

A Julia wrapper for the spglib C-API

Browser plugin-free CIF visualization: comparison of the open-source engines

Ball-and-stick crystal structure viewer for Python. Publication-quality vector output (SVG, PDF) and trajectory animations (GIF, MP4) via matplotlib, with ASE and pymatgen interoperability.

Crystallographic files of common materials, elements, oxides, for visualization in Avogadro

Materials informatics framework for ab initio data repositories

Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems

PDIndexer is a powder X-ray / neutron diffraction analysis tool: it displays diffraction profiles, overlays the calculated diffraction lines of known crystals, fits peaks to refine lattice constants, and estimates pressure from the equations of state of standard materials.