zhenyu's repositories
ASAP
ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
atomate2
atomate2 is a library of computational materials science workflows
CALYPSO-kit
CALYPSO kit
ChaGPT-API-Call
Python calls ChatGPT API, multi-turn dialogue support
data-resources-for-materials-science
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
data-science-ipython-notebooks
Data science Python notebooks: Deep learning (TensorFlow, Theano, Caffe, Keras), scikit-learn, Kaggle, big data (Spark, Hadoop MapReduce, HDFS), matplotlib, pandas, NumPy, SciPy, Python essentials, AWS, and various command lines.
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
dpdata
Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.
dpgen
The deep potential generator
vaspvis
A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.
dpdispatcher
generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
Feishu-OpenAI
🎒 飞书 ×（GPT-4 + DALL·E + Whisper）= 飞一般的工作体验 🚀 语音对话、角色扮演、多话题讨论、图片创作、表格分析、文档导出 🚀
get-pseudo-potential-from-pwscf-qe
A python script to download the needed pseudopotential
mymgroup.github.io
Ma Group Wiki
Pake
🤱🏻 Turn any webpage into a desktop app with Rust. 🤱🏻 很简单的用 Rust 打包网页生成很小的桌面 App
phononwebsite
Visualise lattice vibrations
pseudo_dojo
Python framework for generating and validating pseudo potentials
pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
pyprocar
A Python library for electronic structure pre/post-processing
pytorch-doc-zh
Pytorch 中文文档
PyXtal_FF
Machine Learning Interatomic Potential Predictions
scikit-opt
Genetic Algorithm, Particle Swarm Optimization, Simulated Annealing, Ant Colony Optimization Algorithm,Immune Algorithm, Artificial Fish Swarm Algorithm, Differential Evolution and TSP(Traveling salesman)
tools-and-data
A collection of tools and databases for atomistic machine learning
wechat-public-account-push
微信公众号每日推送