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The Wayback Machine - https://web.archive.org/web/20200730191025/https://github.com/topics/crystal-structure
Here are
21 public repositories
matching this topic...
Curated list of known efforts in materials informatics
Monte Carlo and Molecular Dynamics Simulation Package
Automatic generation of crystal structure descriptions.
Updated
Jul 24, 2020
Python
Materials informatics framework for ab initio data repositories
Updated
Jul 28, 2020
Python
Official public repository for the XtalOpt crystallographic evolutionary algorithm
PyQt based GUI tool which allows to visualize, design and export the lattice graph models.
Updated
May 15, 2017
Python
Specs of the mass data retrieval interface for the Materials Platform for Data Science (MPDS)
Updated
May 30, 2020
HTML
Browser plugin-free CIF visualization: comparison of the open-source engines
Updated
Jul 17, 2020
JavaScript
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).
Updated
Jun 17, 2020
HTML
cif2cell compatible with Python 3+
Updated
Oct 7, 2019
Python
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Updated
Jul 28, 2020
Python
Minimalistic and fast HTML5 visualization of chemical structures in CIF and POSCAR formats
Updated
Jul 17, 2020
HTML
Basic info and tutorials for the Materials Platform for Data Science (MPDS)
Updated
Feb 24, 2020
HTML
Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems
MPDS API Data Retrieval Client Helper Utilities in Python
Updated
Jul 17, 2020
Python
Identify zone axis from a high res TEM image
Updated
Mar 20, 2020
Python
SpglibJS: C crystal symmetry library transpiled to JavaScript for in-browser usage. See in action online
Updated
May 11, 2016
HTML
Refinement and analysis of structures against single crystal diffraction data
Updated
Jul 28, 2020
Roff
QUESTION PAPER GENERATION SYSTEM
A collection of cool R scripts for visualizing mutation operators found in XtalOpt, as well as plotting data for crystal structures.
Basic crystallography domain ontology based on EMMO and the CIF core dictionary.
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