Stars
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
A Snakemake executor plugin for submitting jobs to a SLURM cluster
A library to align rigid molecules and clusters
Deep universal probabilistic programming with Python and PyTorch
A community trust management system based on explicit vouches to participate.