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…

Structure manipulation and crystal analysis workflows based on pymatgen. USE WHEN you need to read/write common atomistic formats (CIF, POSCAR, XYZ), build supercells, p…

Run ReacNetGenerator on reactive MD trajectories to generate reaction networks and reports. Use when the user wants to analyze LAMMPS dump/xyz/bond trajectories with Rea…

Parse RSS 2.0/0.9x, Atom 1.0, RSS 1.0 (RDF) and podcast (itunes:*) feeds in Python into typed pydantic v2 models with the `rss-parser` package. Use this skill whenever a…

Prepare ASE geometry-optimization workflow tasks with backend-agnostic controls. Use when the user needs structural relaxation while selecting optimizer, convergence tar…