AI Agent Skills

Agent skills to run computational-chemistry tasks, used in OpenClaw

A command-line utility for converting and manipulating over 50 atomic simulation data formats, including outputs from DFT and MD software (VASP, LAMMPS, Gaussian, QE, CP…

A versatile CLI tool for converting molecular file formats, generating 3D atomic coordinates from SMILES, rendering 2D chemical structure images, and preparing or extrac…

A tool for generating initial packed molecular configurations (XYZ format) from single-molecule structures by calculating box dimensions, writing input scripts, and exec…

Course 18.S191 at MIT, Fall 2022 - Introduction to computational thinking with Julia

AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submiss…

Papers on Computational Advertising

Agentic framework for computational chemistry and materials science workflows

A comprehensive library for computational molecular biology

Turn any AI agent into an AI Scientist. The #1 Agent Skills library for science, used by 160,000+ scientists worldwide. 140 ready-to-use skills plus 100+ scientific data…

The Chemistry Development Kit

AI Image Signal Processing and Computational Photography. Official library for NTIRE (CVPR) and AIM (ICCV/ECCV) Challenges. You will find Learned ISPs, RAW Restoration-U…

ReproZip is a tool that simplifies the process of creating reproducible experiments from command-line executions, a frequently-used common denominator in computational s…

SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python

Companion code for "Modern Computational Finance: AAD and Parallel Simulations" (Antoine Savine, Wiley, 2018)

Free online textbook of Jupyter notebooks for fast.ai Computational Linear Algebra course