Development

Use when the user asks to create, build, inspect, validate, or run computational workflows, DAG pipelines, relaxation→static chains, NEB/IRC workflows, or HPC job submission flows.

Use when the user asks about volcano plots, catalyst screening, activity descriptors, Sabatier principle, or comparing catalyst performance across a descriptor space.

VASP single-point energy calculation. Used standalone, as a pre-step for DOS/band structure, or to evaluate energy at a fixed geometry.

VASP geometry optimization (relaxation). Handles bulk, slab, and adsorbate-on-slab scenarios with correct ISIF, frozen layers, and convergence settings.

Ab initio molecular dynamics (AIMD) with VASP. NVT/NVE ensembles, temperature control, trajectory analysis.

VASP vibrational frequency calculation. Compute ZPE and thermodynamic corrections. Handles frozen atoms for slab systems with multiple freeze modes.

Density of states (DOS) workflow in VASP. Three-step process for accurate total and projected DOS, d-band center analysis.

VASP band structure calculation. Two-step workflow with SCF charge density followed by non-SCF band calculation along high-symmetry k-path.

Diagnose and fix CatGo workflow engine errors including HPC connection failures, missing POTCARs, stuck tasks, and REMOTE_ERROR states.

Diagnose and fix common VASP errors including ZBRENT, BRMIX, EDDDAV, VERY BAD NEWS, POTCAR mismatch, and memory errors.

Use when the user asks for systematic element substitution, combinatorial materials screening, high-throughput composition search, or multi-site replacement across different element groups.

Use when the user asks to generate a surface slab from a bulk crystal, specifying Miller indices, number of layers, vacuum thickness, or supercell size.

Use when the user asks to build a nanotube, roll up a 2D sheet into a tube, create a carbon nanotube (CNT), boron nitride nanotube (BNNT), or specify chiral indices (n, m).

Use when the user asks to create a moire pattern, twisted bilayer structure, magic angle graphene, or any twisted 2D heterostructure.

Use when the user asks to intercalate atoms or ions between layers, insert lithium into a cathode, or place species in interlayer gaps of a layered material.

Use when the user asks to build a heterostructure, interface, van der Waals stack, substrate-film system, or lattice-matched bilayer from two different materials.

Use when the user asks to dope a material, substitute one element for another, create alloy surfaces, or introduce heteroatoms into a structure.

Use when the user asks to create point defects such as vacancies, substitutional defects, or interstitial atoms in a crystal structure.

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

Generate and manage Quantum ESPRESSO (pw.x) DFT calculations. Use when the user requests QE, Quantum ESPRESSO, pw.x, or plane-wave pseudopotential calculations outside VASP.

Run phonon calculations using Phonopy. Computes phonon band structures, density of states, thermal properties, and checks dynamical stability. Works with VASP, QE, ABINIT, and other DFT codes as the force calculator.

Generate initial configurations for molecular simulations using Packmol. Build liquid boxes, mixtures, solutions, and solvated systems by packing molecules into a defined region.

Generate ORCA input files for TD-DFT UV-Vis calculations and parse/plot the resulting absorption spectrum. Use when the user asks about UV-Vis spectra, absorption spectra, TD-DFT calculations, excited state calculations in ORCA, or wants to plot results from an ORCA TD-DFT output file. Also trigger when the user mentions oscillator strengths, electronic transitions, or simulated UV-Vis.

ORCA geometry optimization. Handles method/basis selection, dispersion corrections, solvent models, and convergence settings.