GitHub topics: crystal-structure
anoopkcn/wyckoff
A package for working with Wyckoff positions in crystallography
Language: Python - Size: 80.1 KB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 0 - Forks: 0
khavernathy/mcmd
Monte Carlo and Molecular Dynamics Simulation Package
Language: C++ - Size: 20.5 MB - Last synced at: 5 days ago - Pushed at: 9 months ago - Stars: 85 - Forks: 19
Alphaharrius/Zipper.jl
Implementation of Zipper Entanglement Renormalization on Julia platform.
Language: Julia - Size: 17.5 MB - Last synced at: 6 days ago - Pushed at: 7 days ago - Stars: 1 - Forks: 0
c0deta1ker/MatBaseX
MatBaseX is an all-in-one database and analytical tool for photoelectron spectroscopy (PES) analysis, focused on materials and their X-ray interactions. It offers features like a Materials Properties Database, IMFP & XPS Sensitivity Factor Calculator, and PES N-Layer Simulations & Curve Fitting utilities. Explore its powerful capabilities today!
Language: MATLAB - Size: 5.04 GB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 4 - Forks: 0
hackingmaterials/robocrystallographer
Automatic generation of crystal structure descriptions.
Language: Python - Size: 115 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 113 - Forks: 29
LaurentRDC/crystals
Data structures, algorithms, and parsing for crystallography
Language: Python - Size: 834 KB - Last synced at: 11 days ago - Pushed at: 3 months ago - Stars: 48 - Forks: 12
tilde-lab/awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
Size: 155 KB - Last synced at: 12 days ago - Pushed at: 7 months ago - Stars: 431 - Forks: 93
seto77/ReciPro
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.
Language: C# - Size: 217 MB - Last synced at: 13 days ago - Pushed at: 13 days ago - Stars: 134 - Forks: 13
mrsamsonn/Monolithic-Polylithic-Crystal-Segmentation
A grid segmentation algorithm for clustering crystal structures using diffraction patterns. Useful in material science and nanotechnology, this code enables detailed analysis of crystals for research and industrial applications.
Language: Jupyter Notebook - Size: 16.6 KB - Last synced at: 17 days ago - Pushed at: 17 days ago - Stars: 1 - Forks: 0
mpds-io/mpds-api
Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Science
Language: HTML - Size: 1.01 MB - Last synced at: 2 days ago - Pushed at: 3 months ago - Stars: 27 - Forks: 5
bobleesj/cif-bond-analyzer
An interactive Python script that computes the minimum atomic bonding distances from sites, generating histograms and pair counts.
Language: Python - Size: 73.4 MB - Last synced at: 20 days ago - Pushed at: 20 days ago - Stars: 16 - Forks: 1
tilde-lab/cifplayer
Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats
Language: TypeScript - Size: 6.63 MB - Last synced at: 11 days ago - Pushed at: 20 days ago - Stars: 26 - Forks: 8
OCDO/cmso
CMSO - Computational Material Sample Ontology
Size: 6.91 MB - Last synced at: 10 days ago - Pushed at: 27 days ago - Stars: 7 - Forks: 1
singularitti/Spglib.jl
A Julia wrapper for the spglib C-API
Language: Julia - Size: 2.29 MB - Last synced at: 8 days ago - Pushed at: about 1 month ago - Stars: 24 - Forks: 10
ExeQuantCode/ARTEMIS
Fortran code for generating and predicting interfaces between two crystals.
Language: Fortran - Size: 2.44 MB - Last synced at: about 18 hours ago - Pushed at: about 20 hours ago - Stars: 5 - Forks: 0
ChemCryst/crystals
Refinement and analysis of structures against single crystal diffraction data
Language: Roff - Size: 602 MB - Last synced at: about 2 months ago - Pushed at: 3 months ago - Stars: 1 - Forks: 1
bobleesj/cif-cleaner
An interactive Python script that formats .cif files and sorts them based on tags, supercell size, minimum distance, elements, and more.
Language: Python - Size: 48 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 4 - Forks: 1
tilde-lab/pycrystal
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Language: Python - Size: 311 KB - Last synced at: 10 days ago - Pushed at: 3 months ago - Stars: 12 - Forks: 2
MineralsCloud/CrystallographyBase.jl
This package contains some basic functionalities of Crystallography.jl
Language: Julia - Size: 1.77 MB - Last synced at: 24 days ago - Pushed at: 3 months ago - Stars: 3 - Forks: 0
mpds-io/mpds-client
MPDS API client library in Python
Language: Python - Size: 623 KB - Last synced at: 12 days ago - Pushed at: about 2 years ago - Stars: 6 - Forks: 4
luchko/latticegraph_designer
PyQt based GUI tool which allows to visualize, design and export the lattice graph models.
Language: Python - Size: 15.9 MB - Last synced at: 6 months ago - Pushed at: almost 8 years ago - Stars: 30 - Forks: 9
OpenChemistry/crystals
Crystallographic files of common materials, elements, oxides, for visualization in Avogadro
Size: 125 MB - Last synced at: about 2 months ago - Pushed at: 3 months ago - Stars: 16 - Forks: 3
blokhin/cif-js-engines
Browser plugin-free CIF visualization: comparison of the open-source engines
Language: JavaScript - Size: 5.42 MB - Last synced at: 4 days ago - Pushed at: almost 5 years ago - Stars: 22 - Forks: 5
mpds-io/tutorial
Basic info and tutorials for the GUI of the Materials Platform for Data Science (MPDS)
Language: HTML - Size: 5.69 MB - Last synced at: 2 days ago - Pushed at: 12 months ago - Stars: 7 - Forks: 1
mpds-io/mpds-ml-labs
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).
Language: HTML - Size: 760 KB - Last synced at: 2 days ago - Pushed at: 6 months ago - Stars: 11 - Forks: 2
xtalopt/XtalOpt
Official public repository for the XtalOpt crystallographic multi-objective evolutionary algorithm
Language: C++ - Size: 18.4 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 35 - Forks: 22
TheCatOfHs/sccop
Symmetry crystal combinatorial optimization program for crystal prediction.
Language: Python - Size: 371 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 15 - Forks: 3
TRI-AMDD/CAMD-XRD
A powder XRD structure solution library for inorganic compounds that couples efficient symmetry-aware structure generation with density functional theory based atomic position relaxations.
Language: Jupyter Notebook - Size: 436 KB - Last synced at: 11 months ago - Pushed at: about 3 years ago - Stars: 2 - Forks: 0
emmo-repo/CIF-ontology
Basic crystallography domain ontology based on EMMO and the CIF core dictionary.
Language: Python - Size: 1.51 MB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 9 - Forks: 4
shahabafshar/POSCAR3D
POSCAR3D is a 3D visualization tool for POSCAR files, offering realistic atom rendering based on van der Waals radii. Developed for researchers and students, it provides an interactive way to explore molecular structures with ease.
Language: Python - Size: 1.97 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0
geokyr/structure-and-electrical-properties-of-materials
Physics of Materials - Electrical Properties - Semiconductors - Bohr Atomic Model - Crystal Structures - Material Classification | Structure and Electrical Properties of Materials at ECE NTUA
Language: MATLAB - Size: 1.21 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
tsurubee/DeepCrysTet
DeepCrysTet: A Deep Learning Approach Using Tetrahedral Mesh for Predicting Properties of Crystalline Materials
Language: Python - Size: 1000 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 0
NaveenKaliannan/EwaldSummation
Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems
Language: C++ - Size: 85.9 KB - Last synced at: over 1 year ago - Pushed at: almost 8 years ago - Stars: 16 - Forks: 7
mspillman/gallop
Accelerated molecular crystal structure determination from powder diffraction data
Language: Python - Size: 2.01 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 6 - Forks: 1
crystalmaths/crystalmaths
Identify zone axis from a high res TEM image
Language: Python - Size: 16.4 MB - Last synced at: about 2 months ago - Pushed at: about 5 years ago - Stars: 2 - Forks: 0
jichunlian/disorder
A code for generating irreducible site-occupancy configurations
Language: Fortran - Size: 3.19 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 36 - Forks: 13
LukasMoer/crystalgrowth
A simulation of crystal growth by voronoi diagrams with polygonal growing seeds
Language: Python - Size: 6.54 MB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 1 - Forks: 0
kmu/cif2cell
cif2cell compatible with Python 3+
Language: Python - Size: 2.22 MB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 10 - Forks: 8
tilde-lab/tilde 📦
Materials informatics framework for ab initio data repositories
Language: Python - Size: 56 MB - Last synced at: 4 days ago - Pushed at: over 2 years ago - Stars: 18 - Forks: 4
Singularitty/Genetic-Algorithm-Structure-Prediction
An implementation of a genetic algorithm in Python for predicting equilibrium crystal structures for a given potential. The potential implemented here is the Daoud-Cotton model, but this can be easily changed.
Language: Python - Size: 30.3 KB - Last synced at: about 2 years ago - Pushed at: over 4 years ago - Stars: 2 - Forks: 0
blokhin/spglibjs 📦
SpglibJS: C crystal symmetry library transpiled to JavaScript for in-browser usage. See in action online
Language: HTML - Size: 265 KB - Last synced at: 4 days ago - Pushed at: almost 9 years ago - Stars: 2 - Forks: 0
zfalls/r-scripts
A collection of cool R scripts for visualizing mutation operators found in XtalOpt, as well as plotting data for crystal structures.
Language: R - Size: 17.6 KB - Last synced at: about 1 year ago - Pushed at: over 7 years ago - Stars: 1 - Forks: 0
leanfried/Matsci_demos
3 demos of basic crystallography concepts
Language: Mathematica - Size: 7.81 KB - Last synced at: about 2 years ago - Pushed at: over 6 years ago - Stars: 0 - Forks: 0
Kevinlodaya/Generation-of-Question-paper
QUESTION PAPER GENERATION SYSTEM
Language: C# - Size: 2.26 MB - Last synced at: over 1 year ago - Pushed at: almost 6 years ago - Stars: 0 - Forks: 0
