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 a diffraction pattern and high-resolution TEM image, indexes diffraction spots, plots stereographic projection, and so on.

Automatic generation of crystal structure descriptions.

Monte Carlo and Molecular Dynamics Simulation Package

A code for generating irreducible site-occupancy configurations

Data structures, algorithms, and parsing for crystallography

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

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

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

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

A Julia wrapper for the spglib C-API

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

Materials informatics framework for ab initio data repositories

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

Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

cif2cell compatible with Python 3+

This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF).

Accelerated molecular crystal structure determination from powder diffraction data

An interactive Python script that computes the minimum atomic bonding distances from sites, generating histograms and pair counts.