crystal-structure 开源项目推荐（106 个）

tilde-lab /awesome-materials-informatics

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

seto77 /ReciPro

The software ReciPro makes various crystallographic calculations, visualizes a crystal structure, simulates diffraction patterns and TEM image, indexes diffraction spots, plots stereographic projection, and so on.

hackingmaterials /robocrystallographer

晶体结构描述的自动生成。

khavernathy /mcmd

Monte Carlo and Molecular Dynamics Simulation Package

FERMat-ML /OMatG

Generative framework for crystal structure prediction and de novo generation of inorganic crystals.

LaurentRDC /crystals

Data structures, algorithms, and parsing for crystallography

jichunlian /disorder

A code for generating irreducible site-occupancy configurations

xtalopt /XtalOpt

Official public repository for the XtalOpt crystallographic multi-objective variable-composition evolutionary algorithm

Shuvam-Banerji-Seal /lammps-web-gui

Run LAMMPS molecular dynamics in your browser: visual input-script builder, MD notebook with an engine checked against native LAMMPS, CMake compiler helper, and a GPU 3D viewer for LAMMPS data/dump, XYZ, PDB and CIF. No install, nothing uploaded.

tilde-lab /cifplayer

Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats

luchko /latticegraph_designer

PyQt based GUI tool which allows to visualize, design and export the lattice graph models.

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

Bin-Cao /awesome-xrd2crystal

[OPEN Survey] A collection of papers on XRD-based crystal structure identification and analysis.

singularitti /Spglib.jl

A Julia wrapper for the spglib C-API

blokhin /cif-js-engines

Browser plugin-free CIF visualization: comparison of the open-source engines

bjmorgan /hofmann

Ball-and-stick crystal structure viewer for Python. Publication-quality vector output (SVG, PDF) and trajectory animations (GIF, MP4) via matplotlib, with ASE and pymatgen interoperability.

OpenChemistry /crystals

Crystallographic files of common materials, elements, oxides, for visualization in Avogadro

tilde-lab /tilde

Materials informatics framework for ab initio data repositories

NaveenKaliannan /EwaldSummation

Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems

seto77 /PDIndexer

PDIndexer is a powder X-ray / neutron diffraction analysis tool: it displays diffraction profiles, overlays the calculated diffraction lines of known crystals, fits peaks to refine lattice constants, and estimates pressure from the equations of state of standard materials.