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crystallography x

36 search results found

Awesome Materials Informatics ⭐ 310

Curated list of known efforts in materials informatics = modern materials science

A code to generate atomic structure with symmetry

Cctbx_project ⭐ 197

Computational Crystallography Toolbox

Analysing crystal orientations and symmetry in Python

Robocrystallographer ⭐ 70

Automatic generation of crystal structure descriptions.

Diffraction Integration for Advanced Light Sources

On-the-fly generator of space-group irreducible representations

N-Dimensional MD engine with symmetry group constraints

Crystals ⭐ 36

Data structures, algorithms, and parsing for crystallography

A Python package to work with material microstructures and 3d data sets

Modeling and Crystallographic Utilities

Xtal2png ⭐ 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 ⭐ 25

Tools for exploring reciprocal space

SLICES: An Invertible, Invariant, and String-based Crystal Representation (Text2Crystal)

3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)

Materials informatics framework for ab initio data repositories

Powerxrd ⭐ 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.

my crystallographic toolbox

Average Minimum Distance ⭐ 16

Descriptors (isometry invariants) of crystals based on geometry.

Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python

An expert system for automated reduction of X-ray diffraction data from macromolecular crystals

X-ray diffraction data analysis for high pressure and high temperature experiments

Octadist ⭐ 13

A tool for calculating distortion parameters in coordination complexes.

Finalcif ⭐ 11

A CIF file finalizer for small molecule crystallography with as much automation as possible.

A grain boundary generation code

Shelxfile ⭐ 9

A parser and editor for SHELXL files.

Pycrystal ⭐ 9

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

Cif Ontology ⭐ 8

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

Crystallography Indexing Method

Soprano - a Python library to crack crystals!

Mpds Client ⭐ 6

MPDS API client library in Python

Accelerated molecular crystal structure determination from powder diffraction data

Crystallographic space group library in Python

Refinement of disordered structures with SHELXL

Python package for detecting spin space group on top of spglib

Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures

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