crystallography 开源项目推荐（444 个）

tilde-lab /awesome-materials-informatics

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

project-gemmi /gemmi

macromolecular crystallography library and utilities

MaterSim /PyXtal

A code to generate atomic structure with symmetry

mtex-toolbox /mtex

MTEX 是一个免费的 Matlab 工具箱，用于定量纹理分析。主页：

cctbx /cctbx_project

Computational Crystallography Toolbox

AvtechScientific /ASL

Advanced Simulation Library - hardware accelerated multiphysics simulation platform.

seto77 /ReciPro

ReciPro 软件可进行各种晶体学计算、可视化晶体结构、模拟衍射花样和 TEM 图像、标定衍射斑点、绘制极射赤面投影等。

pemsley /coot

Software for macromolecular model-building

xiaohang007 /SLICES

SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS

hackingmaterials /robocrystallographer

晶体结构描述的自动生成。

AdvancedPhotonSource /GSAS-II

GSAS-II 的归处：材料的晶体学与衍射结构表征

pyxem /orix

Analysing crystal orientations and symmetry in Python

dials /dials

Diffraction Integration for Advanced Light Sources

oekosheri /GB_code

A grain boundary generation code

spglib /moyo

Library for Crystal Symmetry in Rust

andrewrgarcia /powerxrd

Small, readable, cubic-first powder XRD refinement core in Python.

douweschulte /pdbtbx

A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.

spglib /spgrep

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

heprom /pymicro

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

wojdyr /debyer

Debye's scattering equation & other analysis of atomistic models.