Stars
🔠Foreign language reading and translation assistant based on copy and translate.
Next generation frontend tooling. It's fast!
AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission. Tauri desktop app with …
⚡️Optimizing einsum functions in NumPy, Tensorflow, Dask, and more with contraction order optimization.
TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained …
[EMNLP 2025 Demo] PDF scientific paper translation with preserved formats - 基于 AI 完整保留排版的 PDF 文档全文双语翻译，支持 Google/DeepL/Ollama/OpenAI 等服务，提供 CLI/GUI/MCP/Docker/Zotero
WebApps in pure Python. No JavaScript, HTML and CSS needed
A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
A relatively simple python tool to create any pair potential to use with the LAMMPS pair_style table option, and provides an automatic check against the pair_write output.
Public development project of the LAMMPS MD software package
A lightweight alternative to OpenClaw that runs in containers for security. Connects to WhatsApp, Telegram, Slack, Discord, Gmail and other messaging apps,, has memory, scheduled jobs, and runs dir…
A comprehensive Python toolbox for physical chemistry, cheminformatics and AI applied to chemistry
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
🐹 Clean, uninstall, analyze, optimize, and monitor your Mac from the terminal.
An extremely fast Python package and project manager, written in Rust.
Useful scripts in Computaional Material Science.
A simple way to calculate Gibbs free energy from Vasp calculations
An unprofessional open-source Chinese font derived from Fontworks' Klee One. 一款非专业的开源中文字体，基于 FONTWORKS 出品字体 Klee One 衍生。
O1NumHess is a Python library designed to compute Hessian matrices with O(1) time complexity
This work presents the FALCON (Fast Active Learning for Computational ab initio mOlecular dyNamics) calculator where the ML model is trained on-the-fly (OTF) and uses its own uncertainty estimation…
⚗ A package useful for chemistry written in Python
Operate and manipulate physical quantities in Python