crystal-structure

There are 4 repositories under crystal-structure topic.

tilde-lab / awesome-materials-informatics
Curated list of known efforts in materials informatics = modern materials science
awesome-list awesome materials materials-science materials-informatics materials-platform materials-discoveries ab-initio crystallography crystal-structure phase-diagrams phase-diagram materials-design materials-data computational-materials materials-genome data-science chemistry atomistic-simulations computational-materials-engineering
344
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.
crystallography diffraction-simulations crystal-structure transmission-electron-microscopy x-ray-diffraction
Language:C# 110
hackingmaterials / robocrystallographer
Automatic generation of crystal structure descriptions.
materials-science crystallography crystal-structure
Language:Python 91
khavernathy / mcmd
Monte Carlo and Molecular Dynamics Simulation Package
molecular-dynamics-simulation polarization monte-carlo pdb molecular-dynamics chemistry physics physics-simulation monte-carlo-simulation periodicity nvt monte-carlo-simulations molecular-simulation molecules atomic gas-dynamics gas-model crystal-structure crystal xyz
Language:C++ 78
jichunlian / disorder
A code for generating irreducible site-occupancy configurations
disordered-doping materials-science condensed-matter-physics first-principles-calculations combinatorics space-group-operations crystal-structure substitution vacancy supercell vasp multicomponent-alloys
Language:Fortran 40
LaurentRDC / crystals
Data structures, algorithms, and parsing for crystallography
bioinformatics crystal-structure crystallography indexing-algorithms materials-science python3
Language:Python 40
xtalopt / XtalOpt
Official public repository for the XtalOpt crystallographic multi-objective evolutionary algorithm
crystal-structure prediction-algorithm evolutionary-algorithm crystal-structure-prediction multi-objective-optimization
Language:C++ 35
luchko / latticegraph_designer
PyQt based GUI tool which allows to visualize, design and export the lattice graph models.
python graph-visualization crystal-structure lattice alps-project gui matplotlib pyqt
Language:Python 28
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
data-science materials-platform materials-informatics materials-science materials crystal-structure crystallography phase-diagram phase-diagrams calphad mpds-api mpds-platform
Language:HTML 24
blokhin / cif-js-engines
Browser plugin-free CIF visualization: comparison of the open-source engines
cif cifs crystal-structure crystallography jmol jsmol
Language:JavaScript 21
tilde-lab / cifplayer
Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats
poscar cif symmetry threejs crystal-structure crystallography cifs optimade
Language:TypeScript 19
singularitti / Spglib.jl
A Julia wrapper for the spglib C-API
crystal-structure julia-package wrapper materials-science scientific-computing c-wrapper c-api condensed-matter-physics crystallography symmetry-detection
Language:Julia 18
tilde-lab / tilde
Materials informatics framework for ab initio data repositories
materials materials-science ab-initio materials-informatics quantum-espresso vasp crystal-structure crystallography
Language:Python 18
NaveenKaliannan / EwaldSummation
Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems
ewald-summation madelung-constant crystal-structure coulomb-interactions sio2 al2o3 tio2 zns oxide-crystal-structures
Language:C++ 17
TheCatOfHs / sccop
Symmetry crystal combinatorial optimization program for crystal prediction.
machine-learning bayesian-optimization vasp-calculations crystal-prediction simulated-annealing crystal-structure
Language:Python 15
OpenChemistry / crystals
Crystallographic files of common materials, elements, oxides, for visualization in Avogadro
cheminformatics chemistry crystal-structure crystallography hacktoberfest materials
14
kmu / cif2cell
cif2cell compatible with Python 3+
cif-files crystal-structure vasp
Language:Python 11
tilde-lab / pycrystal
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
abinitio abinitio-simulations atomistic-simulations computational-chemistry computational-materials crystal crystal-ab-initio crystal-structure crystallography emsl first-principles gaussian gaussian-lcao materials-science
Language:Python 11
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).
materials-science materials-informatics crystallography crystal-structure cif poscar vasp ab-initio mpds-api machine-learning random-forest-regressor physical-properties mpds-platform
Language:HTML 10
emmo-repo / CIF-ontology
Basic crystallography domain ontology based on EMMO and the CIF core dictionary.
crystallography ontology crystal-structure
Language:Python 9
mpds-io / mpds-client
MPDS API client library in Python
materials-science materials-informatics python crystallography crystal-structure materials-platform phase-diagram mpds-api mpds-platform
Language:Python 6
mpds-io / tutorial
Basic info and tutorials for the GUI of the Materials Platform for Data Science (MPDS)
materials-platform data-science materials-informatics materials-science materials crystallography crystal-structure phase-diagram phase-diagrams mpds-platform
Language:HTML 6
mspillman / gallop
Accelerated molecular crystal structure determination from powder diffraction data
crystallography powder-diffraction structure-determination structure-solution sdpd pxrd diffraction xrd crystal-structure crystal python pytorch gpu
Language:Python 6
bobleesj / cif-bond-analyzer
An interactive Python script that computes the minimum atomic bonding distances from sites, generating histograms and pair counts.
crystal-structure high-throughput machine-learning materials-infomatics solid-state-chemistry
Language:Python 4
MineralsCloud / CrystallographyBase.jl
This package contains some basic functionalities of Crystallography.jl
crystal-structure crystallography julia julia-package materials-science scientific-computing
Language:Julia 4
OCDO / cmso-ontology
CMSO - Computational Material Sample Ontology
computational-materials-science crystal-structure ontology computational-sample
4
blokhin / spglibjs
SpglibJS: C crystal symmetry library transpiled to JavaScript for in-browser usage. See in action online
symmetry emscripten cifs crystal-structure crystallography
Language:HTML 2
c0deta1ker / MatBase
MatBase is an app that allows you to access and analyze a wide range of material properties and photoelectron spectroscopy parameters.
crystal-structure crystallography database electron imfp-calculator-matlab material material-database photoelectron-spectroscopy photoionization imfp matlab matlab-application arpes n-layer simulation xps pes-modelling
Language:MATLAB 2
crystalmaths / crystalmaths
Identify zone axis from a high res TEM image
zone-axis planes angles fft crystal-structure
Language:Python 2
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.
genetic-algorithm structure-prediction physics-2d statistical-physics crystal-structure
Language:Python 2
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.
x-ray crystallography xrd density-functional-theory structure-solution crystal-structure inorganic-chemistry
Language:Jupyter Notebook 2
ChemCryst / crystals
Refinement and analysis of structures against single crystal diffraction data
crystallography least-squares small-molecule crystal-structure structure-refinement
Language:Roff 1
LukasMoer / crystalgrowth
A simulation of crystal growth by voronoi diagrams with polygonal growing seeds
crystal-structure montecarlo-simulation visualization polygons voronoi-generator
Language:Python 1
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.
3d 3d-visualization chemistry computational-chemistry crystal-structure gui-application interactive-tools material-science molecular-structure molecular-structures physics poscar python research-tool scientific-computing vasp
Language:Python 1
tsurubee / DeepCrysTet
DeepCrysTet: A Deep Learning Approach Using Tetrahedral Mesh for Predicting Properties of Crystalline Materials
crystal-structure deep-learning materials-informatics materials-science neural-network tetrahedral-mesh
Language:Python 1
zfalls / r-scripts
A collection of cool R scripts for visualizing mutation operators found in XtalOpt, as well as plotting data for crystal structures.
xtalopt prediction-algorithm predictive-analysis crystal-structure r evolutionary-algorithm energy-data interpolation
Language:R 1