Projects in Awesome Lists tagged with crystal-structure
A curated list of projects in awesome lists tagged with crystal-structure .
https://github.com/hackingmaterials/robocrystallographer
Automatic generation of crystal structure descriptions.
crystal-structure crystallography materials-science
Last synced: 21 Feb 2026
https://github.com/laurentrdc/crystals
Data structures, algorithms, and parsing for crystallography
bioinformatics crystal-structure crystallography indexing-algorithms materials-science python3
Last synced: 09 Aug 2025
https://github.com/tilde-lab/cifplayer
Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats
cif cifs crystal-structure crystallography optimade poscar symmetry threejs
Last synced: 28 Apr 2025
https://github.com/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
calphad crystal-structure crystallography data-science materials materials-informatics materials-platform materials-science mpds-api mpds-platform phase-diagram phase-diagrams
Last synced: 30 Jan 2026
https://github.com/singularitti/spglib.jl
A Julia wrapper for the spglib C-API
c-api c-wrapper condensed-matter-physics crystal-structure crystallography julia-package materials-science scientific-computing symmetry-detection wrapper
Last synced: 15 Apr 2025
https://github.com/blokhin/cif-js-engines
Browser plugin-free CIF visualization: comparison of the open-source engines
cif cifs crystal-structure crystallography jmol jsmol
Last synced: 12 May 2025
https://github.com/openchemistry/crystals
Crystallographic files of common materials, elements, oxides, for visualization in Avogadro
cheminformatics chemistry crystal-structure crystallography hacktoberfest materials
Last synced: 25 Feb 2026
https://github.com/tilde-lab/tilde
Materials informatics framework for ab initio data repositories
ab-initio crystal-structure crystallography materials materials-informatics materials-science quantum-espresso vasp
Last synced: 30 Dec 2025
https://github.com/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
Last synced: 21 Mar 2025
https://github.com/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).
ab-initio cif crystal-structure crystallography machine-learning materials-informatics materials-science mpds-api mpds-platform physical-properties poscar random-forest-regressor vasp
Last synced: 22 Jan 2026
https://github.com/mpds-io/tutorial
Basic info and tutorials for the GUI of the Materials Platform for Data Science (MPDS)
crystal-structure crystallography data-science materials materials-informatics materials-platform materials-science mpds-platform phase-diagram phase-diagrams
Last synced: 21 Jan 2026
https://github.com/bracerino/xrdlicious
Online calculator of partial radial distribution function (PRDF), global RDF, and XRD/ND patterns for crystal structures.
crystal-structure diffraction-pattern nd neutron-diffraction powder-diffraction prdf radial-distribution-function rdf web-based-application x-ray-diffraction xrd
Last synced: 21 Feb 2026
https://github.com/bobleesj/cif-bond-analyzer
An interactive Python script that computes the minimum atomic bonding distances from sites, generating histograms and pair counts.
crystal-structure data-analysis high-throughput materials-infomatics solid-state
Last synced: 16 Jan 2026
https://github.com/mpds-io/mpds-client
MPDS API client library in Python
crystal-structure crystallography materials-informatics materials-platform materials-science mpds-api mpds-platform phase-diagram python
Last synced: 17 Jun 2026
https://github.com/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!
cross-sections crystal-structure crystallography data-analysis data-fitting database electron imfp imfp-calculator-matlab material material-database matlab matlab-application matlab-gui matlab-toolbox pes-modelling photoelectron-spectroscopy photoionization simulation xps
Last synced: 01 Jul 2025
https://github.com/mineralscloud/crystallographybase.jl
This package contains some basic functionalities of Crystallography.jl
crystal-structure crystallography julia julia-package materials-science scientific-computing
Last synced: 28 Apr 2025
https://github.com/c0deta1ker/MatBaseX
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.
cross-sections crystal-structure crystallography data-analysis data-fitting database electron imfp imfp-calculator-matlab material material-database matlab matlab-application matlab-gui matlab-toolbox pes-modelling photoelectron-spectroscopy photoionization simulation xps
Last synced: 23 Jul 2025
https://github.com/zfalls/r-scripts
A collection of cool R scripts for visualizing mutation operators found in XtalOpt, as well as plotting data for crystal structures.
crystal-structure energy-data evolutionary-algorithm interpolation prediction-algorithm predictive-analysis r xtalopt
Last synced: 14 Feb 2026
https://github.com/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.
clustering crystal-structure crystallography data-analysis diffraction-patterns grid-segmentation image-processing k-means machine-learning matertial-science nanotechnology python research-project research-tools scientific-computing
Last synced: 28 Apr 2026
https://github.com/siyu-hu/relaxdiff
Diff two crystal structures, surface every change (displacement, bonds, coordination, cell, symmetry), and read an LLM narrative explaining whether the DFT relaxation looks reasonable. CIF / POSCAR / extxyz.
3dmol ase computational-materials-science crystal-structure dft llm materials-informatics materials-science pymatgen quantum-espresso relaxation spglib structure-comparison structure-diff vasp
Last synced: 01 Jun 2026
https://github.com/izzuddinafif/perovskite-cation-analyzer
Python toolkit for analyzing mixed-cation perovskites (e.g., Cs0.5A0.5PbI3). Features unique structure generation, bond/strain analysis, tolerance factor calculation, and UV-Vis calibration. Aids research on cation arrangement effects on optoelectronic properties & stability.
cation-distribution computational-materials-science crystal-structure crystallography materials-science perovskite
Last synced: 27 Jun 2025
