Ecosyste.ms: Repos
An open API service providing repository metadata for many open source software ecosystems.
GitHub topics: crystal-structure
TheCatOfHs/sccop
Symmetry crystal combinatorial optimization program for crystal prediction.
Language: Python - Size: 371 MB - Last synced: 7 days ago - Pushed: 7 days ago - Stars: 15 - Forks: 3
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: 67.1 MB - Last synced: 7 days ago - Pushed: 7 days ago - Stars: 4 - Forks: 0
tilde-lab/awesome-materials-informatics
Curated list of known efforts in materials informatics = modern materials science
Size: 129 KB - Last synced: 6 days ago - Pushed: 3 months ago - Stars: 344 - Forks: 82
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: 756 KB - Last synced: 11 days ago - Pushed: 11 days ago - Stars: 9 - Forks: 1
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: 206 MB - Last synced: 19 days ago - Pushed: 19 days ago - Stars: 110 - Forks: 11
singularitti/Spglib.jl
A Julia wrapper for the spglib C-API
Language: Julia - Size: 2.11 MB - Last synced: 19 days ago - Pushed: 22 days ago - Stars: 16 - Forks: 10
hackingmaterials/robocrystallographer
Automatic generation of crystal structure descriptions.
Language: Python - Size: 111 MB - Last synced: 27 days ago - Pushed: 29 days ago - Stars: 87 - Forks: 25
xtalopt/XtalOpt
Official public repository for the XtalOpt crystallographic multi-objective evolutionary algorithm
Language: C++ - Size: 18.3 MB - Last synced: 23 days ago - Pushed: 23 days ago - Stars: 35 - Forks: 22
MineralsCloud/CrystallographyBase.jl
This package contains some basic functionalities of Crystallography.jl
Language: Julia - Size: 1.6 MB - Last synced: 23 days ago - Pushed: 23 days ago - Stars: 4 - Forks: 0
LaurentRDC/crystals
Data structures, algorithms, and parsing for crystallography
Language: Python - Size: 797 KB - Last synced: 27 days ago - Pushed: 28 days ago - Stars: 40 - Forks: 12
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: 29 days ago - Pushed: 29 days ago - Stars: 24 - Forks: 2
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: 29 days ago - Pushed: 29 days ago - Stars: 6 - Forks: 0
OpenChemistry/crystals
Crystallographic files of common materials, elements, oxides, for visualization in Avogadro
Size: 125 MB - Last synced: 28 days ago - Pushed: about 1 month ago - Stars: 12 - Forks: 2
tilde-lab/cifplayer
Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats
Language: TypeScript - Size: 3.41 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 19 - Forks: 5
OCDO/cmso-ontology
Computational Material Sample Ontology (CMSO)
Size: 5.85 MB - Last synced: 4 months ago - Pushed: 6 months ago - Stars: 4 - Forks: 0
khavernathy/mcmd
Monte Carlo and Molecular Dynamics Simulation Package
Language: C++ - Size: 20.5 MB - Last synced: 4 months ago - Pushed: 4 months ago - Stars: 74 - Forks: 23
tilde-lab/pycrystal
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Language: Python - Size: 309 KB - Last synced: 2 months ago - Pushed: 4 months ago - Stars: 10 - Forks: 1
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: 3 months ago - Pushed: about 7 years ago - Stars: 26 - Forks: 9
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: 4 months ago - Pushed: 6 months 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: 7 months ago - Pushed: 7 months 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: about 2 months ago - Pushed: about 2 months 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: 7 months ago - Pushed: almost 7 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: about 1 month ago - Pushed: about 1 month ago - Stars: 6 - Forks: 1
crystalmaths/crystalmaths
Identify zone axis from a high res TEM image
Language: Python - Size: 16.4 MB - Last synced: about 2 months ago - Pushed: about 4 years ago - Stars: 2 - Forks: 0
c0deta1ker/MatBase
MatBase is an app that allows you to access and analyze a wide range of material properties and photoelectron spectroscopy parameters.
Language: MATLAB - Size: 47.1 MB - Last synced: 9 months ago - Pushed: 9 months ago - Stars: 1 - Forks: 0
jichunlian/disorder
A code for generating irreducible site-occupancy configurations
Language: Fortran - Size: 3.19 MB - Last synced: 5 months ago - Pushed: 5 months 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: 10 months ago - Pushed: over 1 year ago - Stars: 1 - Forks: 0
kmu/cif2cell
cif2cell compatible with Python 3+
Language: Python - Size: 2.22 MB - Last synced: 10 months ago - Pushed: over 1 year ago - Stars: 10 - Forks: 8
tilde-lab/tilde 📦
Materials informatics framework for ab initio data repositories
Language: Python - Size: 56 MB - Last synced: 18 days ago - Pushed: almost 2 years ago - Stars: 18 - Forks: 4
emmo-repo/CIF-ontology
Basic crystallography domain ontology based on EMMO and the CIF core dictionary.
Language: Python - Size: 1.51 MB - Last synced: 26 days ago - Pushed: 28 days ago - Stars: 8 - 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: about 1 year ago - Pushed: over 3 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: about 1 year ago - Pushed: about 8 years ago - Stars: 2 - Forks: 0
mpds-io/mpds-client
MPDS API client library in Python
Language: Python - Size: 623 KB - Last synced: about 2 months ago - Pushed: about 1 year ago - Stars: 6 - Forks: 2
blokhin/cif-js-engines
Browser plugin-free CIF visualization: comparison of the open-source engines
Language: JavaScript - Size: 5.42 MB - Last synced: about 1 year ago - Pushed: almost 4 years ago - Stars: 15 - Forks: 3
ChemCryst/crystals
Refinement and analysis of structures against single crystal diffraction data
Language: Roff - Size: 577 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 1 - Forks: 1
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: 4 months ago - Pushed: about 2 years ago - Stars: 1 - 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: 4 months ago - Pushed: almost 7 years ago - Stars: 1 - Forks: 0
leanfried/Matsci_demos
3 demos of basic crystallography concepts
Language: Mathematica - Size: 7.81 KB - Last synced: about 1 year ago - Pushed: over 5 years ago - Stars: 0 - Forks: 0
Kevinlodaya/Generation-of-Question-paper
QUESTION PAPER GENERATION SYSTEM
Language: C# - Size: 2.26 MB - Last synced: 10 months ago - Pushed: almost 5 years ago - Stars: 0 - Forks: 0
