Stars
Copybara: A tool for transforming and moving code between repositories.
A single CLAUDE.md file to improve Claude Code behavior, derived from Andrej Karpathy's observations on LLM coding pitfalls.
ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.
The public versio
VS Code extension that integrates Pixi environments with the Python Environments extension.
Making Fabio Crameri's perceptually uniform colourmaps for geosciences available on PyPI and conda-forge
Agent skill to turn any arxiv paper into a working implementation
Alchemical Free Energy Calculations with Grand Canonical Ensemble
ORB forcefield models from Orbital Materials
AutoPocket2CREST — Automated pipeline for preparing protein–ligand binding pockets for CREST conformational sampling. This workflow extracts a local pocket around the bound ligand, adds hydrogens, …
The agent harness performance optimization system. Skills, instincts, memory, security, and research-first development for Claude Code, Codex, Opencode, Cursor and beyond.
A Python framework for GPU-accelerated simulation, robotics, and machine learning.
Python script to determine the oxidation state of a metal complex
A modern static site generator by the Material for MkDocs team
AI toolbox, intended to be developed and used by agents!
Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.
A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermocepstrum"]
DuckDB is an analytical in-process SQL database management system
Provides tools that generate useful information about SPEC0 (WIP)
Scientific Python Ecosystem Coordination (SPEC) documents