Pinned Repositories
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
PotentialForHEA
收集和整理适用于高熵合金分子动力学模拟的势函数。A set of interatomic potentials suitable for molecular dynamics simulations of high entropy alloys.
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.
ShiQiaoL's Repositories
ShiQiaoL/abTEM
ab initio Transmission Electron Microscopy
ShiQiaoL/PotentialForHEA
收集和整理适用于高熵合金分子动力学模拟的势函数。A set of interatomic potentials suitable for molecular dynamics simulations of high entropy alloys.
ShiQiaoL/AMP2
ShiQiaoL/atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
ShiQiaoL/atomate2
atomate2 is a library of computational materials science workflows
ShiQiaoL/C2DB-Scraper
A little code to scrape the C2DB database
ShiQiaoL/C2DBbandstructures
Download monlayer band structures from C2DB
ShiQiaoL/cheatsheets
Official Matplotlib cheat sheets
ShiQiaoL/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
ShiQiaoL/critic2
Analysis of quantum chemical interactions in molecules and solids.
ShiQiaoL/DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
ShiQiaoL/dlmatreview
材料机器学习相关的总结
ShiQiaoL/DMCP
ShiQiaoL/effmass
Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
ShiQiaoL/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。
ShiQiaoL/GPTFF
GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner
ShiQiaoL/Hefei-NAMD
ab-initio nonadiabatic molecular dynamics program
ShiQiaoL/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.
ShiQiaoL/Hetero2d
Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!
ShiQiaoL/matbench-discovery
An evaluation framework for machine learning models simulating high-throughput materials discovery.
ShiQiaoL/MatDeepLearn
MatDeepLearn, package for graph neural networks in materials chemistry
ShiQiaoL/matminer
Data mining for materials science
ShiQiaoL/matplotlib-cheatsheet
Matplotlib 3.1 cheat sheet.
ShiQiaoL/pandas-profiling
Create HTML profiling reports from pandas DataFrame objects
ShiQiaoL/PhySO
Physical Symbolic Optimization
ShiQiaoL/pyGWBSE
python workflow for GW-BSE calculation
ShiQiaoL/Python
All Algorithms implemented in Python
ShiQiaoL/SCOW
Super Computing On Web
ShiQiaoL/stat451-machine-learning-fs20
STAT 451: Intro to Machine Learning @ UW-Madison (Fall 2020)
ShiQiaoL/workshop
The Materials Project Workshop Curriculum