crystal-structure

There are 45 repositories under crystal-structure topic.

  • tilde-lab/awesome-materials-informatics

    Curated list of known efforts in materials informatics, i.e. in modern materials science

    39417888

  • 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#12363814

  • hackingmaterials/robocrystallographer

    Automatic generation of crystal structure descriptions.

    Language:Python10584328

  • khavernathy/mcmd

    Monte Carlo and Molecular Dynamics Simulation Package

    Language:C++84117218

  • jichunlian/disorder

    A code for generating irreducible site-occupancy configurations

    Language:Fortran466216

  • LaurentRDC/crystals

    Data structures, algorithms, and parsing for crystallography

    Language:Python4481612

  • xtalopt/XtalOpt

    Official public repository for the XtalOpt crystallographic multi-objective evolutionary algorithm

    Language:C++4091323

  • luchko/latticegraph_designer

    PyQt based GUI tool which allows to visualize, design and export the lattice graph models.

    Language:Python30309

  • 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:HTML253264

  • blokhin/cif-js-engines

    Browser plugin-free CIF visualization: comparison of the open-source engines

    Language:JavaScript22505

  • tilde-lab/cifplayer

    Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats

    Language:TypeScript213336

  • singularitti/Spglib.jl

    A Julia wrapper for the spglib C-API

    Language:Julia2052610

  • NaveenKaliannan/EwaldSummation

    Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems

    Language:C++18127

  • tilde-lab/tilde

    Materials informatics framework for ab initio data repositories

    Language:Python184574

  • OpenChemistry/crystals

    Crystallographic files of common materials, elements, oxides, for visualization in Avogadro

    16463

  • kmu/cif2cell

    cif2cell compatible with Python 3+

    Language:Python11338

  • 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:HTML11372

  • tilde-lab/pycrystal

    Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

    Language:Python112111

  • bobleesj/cif-bond-analyzer

    An interactive Python script that computes the minimum atomic bonding distances from sites, generating histograms and pair counts.

    Language:Python10241

  • mspillman/gallop

    Accelerated molecular crystal structure determination from powder diffraction data

    Language:Python10312

  • emmo-repo/CIF-ontology

    Basic crystallography domain ontology based on EMMO and the CIF core dictionary.

    Language:Python98424

  • mpds-io/tutorial

    Basic info and tutorials for the GUI of the Materials Platform for Data Science (MPDS)

    Language:HTML7211

  • OCDO/cmso-ontology

    CMSO - Computational Material Sample Ontology

    73121

  • mpds-io/mpds-client

    MPDS API client library in Python

    Language:Python62114

  • 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:Python3160

  • c0deta1ker/MatBase

    MatBase provides access to an extensive database of material parameters, inelastic mean free paths (IMFP), photoionization binding energies, cross sections, and asymmetry parameters. Additionally, MatBase includes a suite of functions for users to load, process, model and fit their own data, making it an indispensable tool in the field.

    Language:MATLAB3100

  • MineralsCloud/CrystallographyBase.jl

    This package contains some basic functionalities of Crystallography.jl

    Language:Julia3251

  • blokhin/spglibjs

    SpglibJS: C crystal symmetry library transpiled to JavaScript for in-browser usage. See in action online

    Language:HTML240

  • crystalmaths/crystalmaths

    Identify zone axis from a high res TEM image

    Language:Python2150

  • ExeQuantCode/ARTEMIS

    Fortran code for generating and predicting interfaces between two crystals.

    Language:Fortran2

  • LukasMoer/crystalgrowth

    A simulation of crystal growth by voronoi diagrams with polygonal growing seeds

    Language:Python2101

  • 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:Python2111

  • 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 Notebook2400

  • Alphaharrius/Zipper.jl

    Implementation of Zipper Entanglement Renormalization on Julia platform.

    Language:Julia11220

  • mmmosca/AMD

    Compute Average Minimum Distances of Crystal Structures

    Language:C++1100

  • 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:Python1100