Curated list of known efforts in materials informatics = modern materials science
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Updated
May 29, 2024
Curated list of known efforts in materials informatics = modern materials science
Automatic generation of crystal structure descriptions.
Official public repository for the XtalOpt crystallographic multi-objective evolutionary algorithm
Monte Carlo and Molecular Dynamics Simulation Package
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.
A code for generating irreducible site-occupancy configurations
Data structures, algorithms, and parsing for crystallography
A Julia wrapper for the spglib C-API
PyQt based GUI tool which allows to visualize, design and export the lattice graph models.
Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems
Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats
Basic crystallography domain ontology based on EMMO and the CIF core dictionary.
Browser plugin-free CIF visualization: comparison of the open-source engines
Materials informatics framework for ab initio data repositories
Symmetry crystal combinatorial optimization program for crystal prediction.
Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Science
Crystallographic files of common materials, elements, oxides, for visualization in Avogadro
MPDS API client library in Python
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
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