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178inaba

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.

dpdispatcher

generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish

dpgen

The deep potential generator

dpgen2

feishu-chatgpt

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

vaspvis

A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.

wangzyphysics

wechat-public-account-push

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