Projects in Awesome Lists tagged with crystal-structure

https://github.com/laurentrdc/crystals

Data structures, algorithms, and parsing for crystallography

bioinformatics crystal-structure crystallography indexing-algorithms materials-science python3

Last synced: 31 Oct 2024

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: 06 Nov 2024

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: 03 Dec 2024

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: 17 Nov 2024

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: 10 Dec 2024

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: 14 Nov 2024

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: 10 Nov 2024

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: 28 Oct 2024

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: 06 Nov 2024

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: 06 Nov 2024

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: 24 Oct 2024

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: 29 Nov 2024

https://github.com/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.

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: 30 Nov 2024

https://github.com/alphaharrius/zipper.jl

Implementation of Zipper Entanglement Renormalization on Julia platform.

band-structure crystal-structure entanglement-entropy julia julia-language julia-package julialang matrix-computations physics physics-2d physics-simulation renormalization-group

Last synced: 20 Nov 2024

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: 21 Dec 2024