AI Agent Skills

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…

Agentic framework for computational chemistry and materials science workflows

A comprehensive library for computational molecular biology

The Chemistry Development Kit

Create beautiful, publication-quality books and documents from computational content.

Retrieves, versions, and publishes scientific datasets with DataLad and git-annex, and captures computational provenance with datalad run, rerun, and containers-run. Use…