LiPP Benchmark

A Model Context Protocol (MCP) server that exposes PyMOL as a typed tool surface to your agent (Claude Code/Desktop, Codex, or any MCP-compatible client)

nanobind: tiny and efficient C++/Python bindings

MLP training for molecular systems

SO3krates and Universal Pairwise Force Field for Molecular Simulation

A library for parsing quantum chemistry program output files into structured qcio data objects.

regression testing data and display

Basis set files for the q-vSZPs basis set and its non-adaptive variant (qavg-vSZPs) together with guidelines how to use them.

MDANCE: Hyper-efficient tools to process molecular dynamics simulations.

Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost p…

Ghostty-based macOS terminal with vertical tabs and notifications for AI coding agents

Edit Confluence Wikis with Vim

Instant, easy, and predictable development environments

Benchmarking tools and analysis scripts for processing and evaluating structural data from the OpenBind EV-A71 2A dataset

Deskreen turns any device with a web browser into a secondary screen for your computer. ⭐️ Star to support our work!

A focused Vim-style editing layer for pi: fast motions, text objects, visual selections, and optional clipboard sync.

Pi extension for async subagent delegation with truncation, artifacts, and session sharing

Powerline-style status bar extension for pi coding agent

Rendered markdown + LaTeX preview for pi

Persistent memory for pi — learns corrections, preferences, and patterns from sessions

Web search and content extraction extension for Pi coding agent

Control PyMOL via Claude Code

Imandra proofs of the Top 100 Theorems

Psi4 + cuEST

Tools for preparation and analysis of systems for molecular dynamics.

Bridge between pi coding agent and Neovim