pymatgen 开源项目推荐（68 个）

SMTG-Bham /doped

Doped 是一款用于生成、预处理和分析缺陷超级单元计算的 Python 软件，以高效、可复现、用户友好且功能强大且完全可定制的方式实现缺陷模拟工作流程。

Hello-QM /catgo-LRG

用于计算材料科学的人工智能驱动工作台-交互式3D结构查看器、自然语言CatBot助手、视觉DAQ工作流引擎、IPC作业提交。Tauri桌面应用程序，具有SvelteKit前端和FastAPI Python后台。驱动VISP、ORCA、CP 2K、QE、GPAW、DFTB+、SIESTA、LAMMPS。

beautiful-atoms /beautiful-atoms

Python 模块，用于使用 Blender 绘制和渲染美丽的原子和分子。

SMTG-Bham /ShakeNBreak

利用化学引导键扭曲进行缺陷结构搜索

SMTG-Bham /surfaxe

处理板材进行曲面第一原理计算

santoshkumarradha /pysktb

用于求解斯莱特·科斯特紧约束拓扑哈密顿量的科学Python软件包

Bit-Part-Young /scripts

Useful scripts in Computaional Material Science.

NabKh /ML-for-Materials-Science

A comprehensive, interactive learning path for applying machine learning to materials discovery, property prediction, and atomistic simulations.

lamalab-org /structuregraph-helpers

Helpers for working with pymatgen structure graphs.

bracerino /xrd-rust

Calculate powder XRD patterns based on XRDCalculator in pymatgen, but using Rust for certain parts, making it about > 10x faster.

ireaml /compchem_toolkit

Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.

lcbc-epfl /perovskites-distortions

Collection of useful functions to manipulate/analyse the structures of hybrid organic-inorganic perovskites

Jmersh /NSURS-HER-ML

Machine Learning Research Project, generate various models and compare them, predict various materials. Focus on Hydrgeon Evolution Reaction Catalysts.

shellofnuts /VASP-MOF-Input-Files

The VASP input files for my Master's Thesis investigating Magnetic Metal-Organic Frameworks

bracerino /Creating-Surface-Slab-using-ASE

Python script that creates surface slab using ASE

hezhengda /hzdplugins

A useful toolbox for using Aiida and constructing and viewing your initial structure for the simulation.

levi-ufma /PlotPhaseStabilityRange

Makes a horizontal bar plot showing the stability range of each phase in an open chemical system as a function chemical potential, temperature or voltage.

peikai /pymatgen-docset

Offline docsets of the pymatgen library.

JuDFTteam /pymatgen-io-fleur

Pymatgen (https://pymatgen.org/) IO plugin for the LAPW code FLEUR (www.flapw.de)

santoshkumarradha /pyquestaal

Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.