Research & Science · By Hello-QM

A skill your agent uses when the user asks to place an adsorbate molecule on a surface, find adsorption sites, or set up a surface+adsorbate model for DFT.

Hello-QM/catgo-LRG

One-shot recipes for adding, removing, or repositioning molecular fragments (adsorbates, water layers, ion clusters) on the active CatGo viewer structure.

Hello-QM/catgo-LRG

Run LAMMPS molecular dynamics with DeePMD-kit machine learning potentials.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks to generate DFT input files (VASP, Quantum ESPRESSO, LAMMPS), optimize structures with ML potentials (MACE, CHGNet, M3GNet), compute energy, or set up any…

Hello-QM/catgo-LRG

A skill your agent uses when the user asks to create point defects such as vacancies, substitutional defects, or interstitial atoms in a crystal structure.

Hello-QM/catgo-LRG

Generate and manage Gaussian calculations. An agent skill from Hello-QM/catgo-LRG.

Hello-QM/catgo-LRG

Run LAMMPS molecular dynamics with ReaxFF reactive force field.

Hello-QM/catgo-LRG

Generate and manage Quantum ESPRESSO (pw.x) DFT calculations.

Hello-QM/catgo-LRG

Route LAMMPS molecular dynamics requests to force-field-specific sub-skills.

Hello-QM/catgo-LRG

Create and manage computational chemistry workflows with CatGo.

Hello-QM/catgo-LRG

Convert molecular file formats using Open Babel. An agent skill from Hello-QM/catgo-LRG.

Hello-QM/catgo-LRG

Generate initial configurations for molecular simulations using Packmol.

Hello-QM/catgo-LRG

Use RDKit for molecular conformer generation, SMILES/InChI handling, molecular descriptors, fingerprints, and substructure searching.

Hello-QM/catgo-LRG

Fetch crystal structures from Materials Project/OPTIMADE databases and molecules from PubChem.

Hello-QM/catgo-LRG

Ab initio molecular dynamics (AIMD) with VASP. An agent skill from Hello-QM/catgo-LRG.

Hello-QM/catgo-LRG