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abtem

ab initio Transmission Electron Microscopy

amp2

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

atomate2

atomate2 is a library of computational materials science workflows

c2db-scraper

A little code to scrape the C2DB database

c2dbbandstructures

Download monlayer band structures from C2DB

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

cheatsheets

Official Matplotlib cheat sheets

cpp_new_features

2021年最新整理， C++ 学习资料，含C++ 11 / 14 / 17 / 20 / 23 新特性、入门教程、推荐书籍、优质文章、学习笔记、教学视频等

critic2

Analysis of quantum chemical interactions in molecules and solids.

dlmatreview

材料机器学习相关的总结

dmcp

effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

gpt_academic

为GPT/GLM提供图形交互界面，特别优化论文阅读润色体验，模块化设计支持自定义快捷按钮&函数插件，支持代码块表格显示，Tex公式双显示，新增Python和C++项目剖析&自译解功能，PDF/LaTex论文翻译&总结功能，支持并行问询多种LLM模型，支持清华chatglm等本地模型。兼容复旦MOSS, llama, rwkv, 盘古等。

hefei-namd

ab-initio nonadiabatic molecular dynamics program

hefei-namd-dev

Hefei-NAMD is an ab initio non-adiabatic molecular dynamics program based on time-dependent density-functional theory and surface hopping methods to investigate ultrafast dynamics of excited carriers and their coupling to other quasiparticles in real and momentum space, energy and time scale.

hetero2d

Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!

matbench-discovery

An evaluation framework for machine learning models simulating high-throughput materials discovery.

matdeeplearn

MatDeepLearn, package for graph neural networks in materials chemistry

matminer

Data mining for materials science

matplotlib-cheatsheet

Matplotlib 3.1 cheat sheet.

megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

mpinterfaces

Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).

pandas-profiling

Create HTML profiling reports from pandas DataFrame objects

physo

Physical Symbolic Optimization

pygwbse

python workflow for GW-BSE calculation

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

python

All Algorithms implemented in Python

python-100-days

Python - 100天从新手到大师

scow

Super Computing On Web