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Search results for crystallography
crystallography
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61 search results found
Awesome Materials Informatics
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310
Curated list of known efforts in materials informatics = modern materials science
Mtex
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253
MTEX is a free Matlab toolbox for quantitative texture analysis. Homepage:
Pyxtal
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207
A code to generate atomic structure with symmetry
Cctbx_project
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197
Computational Crystallography Toolbox
Gemmi
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180
macromolecular crystallography library and utilities
Asl
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166
Advanced Simulation Library - hardware accelerated multiphysics simulation platform.
Recipro
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101
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.
Orix
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73
Analysing crystal orientations and symmetry in Python
Robocrystallographer
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70
Automatic generation of crystal structure descriptions.
Dials
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61
Diffraction Integration for Advanced Light Sources
Debyer
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39
Debye's scattering equation & other analysis of atomistic models.
Spgrep
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37
On-the-fly generator of space-group irreducible representations
Crystals
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36
Data structures, algorithms, and parsing for crystallography
Pymicro
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36
A Python package to work with material microstructures and 3d data sets
Symd
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36
N-Dimensional MD engine with symmetry group constraints
Pdbtbx
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33
A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
Mcu
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32
Modeling and Crystallographic Utilities
Xtal2png
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28
Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
Reciprocalspaceship
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25
Tools for exploring reciprocal space
Uglymol
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24
Macromolecular viewer for crystallographers (WebGL)
Privateer
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24
The Swiss Army knife for carbohydrate structure validation, refinement and analysis
Scialgs.jl
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24
Fundamental scientific algorithms in Julia
Mpds Api
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23
Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Science
Slices
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22
SLICES: An Invertible, Invariant, and String-based Crystal Representation (Text2Crystal)
Icsg3d
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20
3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
Maxrd
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20
Symmetry data and utilities related to crystallography and X-ray scattering
Powerxrd
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19
A Python package build to analyze powder XRD (and XRD) data. The only known open-source Github project with a Rietveld refinement method in development.
Tilde
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19
Materials informatics framework for ab initio data repositories
Cifplayer
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18
Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats
Yamtbx
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17
my crystallographic toolbox
Average Minimum Distance
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16
Descriptors (isometry invariants) of crystals based on geometry.
Chmpy
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15
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
Spglib.jl
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15
A Julia wrapper for the spglib C-API
Xia2
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15
An expert system for automated reduction of X-ray diffraction data from macromolecular crystals
Peakpo
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13
X-ray diffraction data analysis for high pressure and high temperature experiments
Octadist
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13
A tool for calculating distortion parameters in coordination complexes.
Structurefinder
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13
A crystal structure finder written in PyQt5 and Python3
Finalcif
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11
A CIF file finalizer for small molecule crystallography with as much automation as possible.
Crystals
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11
Crystallographic files of common materials, elements, oxides, for visualization in Avogadro
Mpds Ml Labs
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10
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).
Chemsharp
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10
Library for processing of chemistry related files (aiming at spectroscopy and structural files)
Cif Js Engines
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10
Browser plugin-free CIF visualization: comparison of the open-source engines
Dash
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10
A versatile and interactive package for solving crystal structures from powder diffraction data
Shelxfile
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9
A parser and editor for SHELXL files.
Gb_code
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9
A grain boundary generation code
Pycrystal
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9
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Crystfel
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8
Data processing for serial crystallography
Raddose 3d
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8
Time and space resolved simulations of X-ray induced damage to crystals
Cif Ontology
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8
Basic crystallography domain ontology based on EMMO and the CIF core dictionary.
Tutorial
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7
Basic info and tutorials for the GUI of the Materials Platform for Data Science (MPDS)
Gallop
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6
Accelerated molecular crystal structure determination from powder diffraction data
Fragmaxapp
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6
Crystallographic Fragment Screening project management.
Mpds Client
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6
MPDS API client library in Python
Soprano
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6
Soprano - a Python library to crack crystals!
Spind
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6
Crystallography Indexing Method
Made.js
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6
Materials Design in Javascript (made.js). A JavaScript (Node) library allowing for the creation and manipulation of material structures from atoms up on the web.
Xcore
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5
Crystallographic space group library in Python
Spinspg
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5
Python package for detecting spin space group on top of spglib
Mcse
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5
Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
Cx Asap
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5
Automation software for analysis of dynamic crystallographic experiments. https://cx-asap.github.io
Dsr
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5
Refinement of disordered structures with SHELXL
1-61 of 61 search results
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