Repository for PseudopotentialLibrary.org website and database

Publication-quality molecular graphics.

omo; the best agent harness - previously oh-my-opencode

Atomic Coordinate Toolkit for visualizing and editing atomic structures inside VS Code.

Repo for paper: stochastic tensor contraction for quantum chemistry

Chemical plotters and parsers

Self-describing sparse tensor data format for atomistic machine learning and beyond

A C language SIXEL encoder/decoder implementation, forked from saitoha/libsixel after @saitoha vanished. Receives security patches, accepts PR's filed preferably here but also at saitoha/libsixel.

Spin-adapted TD-DFT for open-shell systems

📄 Production-ready MCP server for PDF processing - 5-10x faster with parallel processing and 94%+ test coverage

A next.js web application that integrates AI capabilities with draw.io diagrams. This app allows you to create, modify, and enhance diagrams through natural language commands and AI-assisted visual…

A curated list of replacements for existing software written in Rust

中国科研常用LaTeX模板集

The open source coding agent.

请求新镜像、报告 bug

Gold-Standard Chemical Database 138 (GSCDB138)

Regularized variants of MP2 for use in PySCF

Application level tracing for Rust.

Machine learning many-body Green's function and self-energy

Tools used to generate the SciPy conference proceedings

A Reusable Library for Second-Order Trust Region Orbital Optimization

The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.

使用FBR与DVR求解一维谐振子

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.