Hello-QM/catgo-LRG - الصفحة ٢

nrr-overpotential

Use when the user asks about NRR (nitrogen reduction reaction), ammonia synthesis, N2 fixation, or the electrochemical reduction of N2 to NH3 on a catalyst surface.

لغة النص الأصلي: الإنجليزية

oer-overpotential

Use when the user asks about OER (oxygen evolution reaction) overpotential, water oxidation catalysis, or the 4-electron water splitting pathway on a surface catalyst.

لغة النص الأصلي: الإنجليزية

openbabel

Convert molecular file formats using Open Babel. Handles SMILES, mol2, sdf, pdb, xyz, cif, and 100+ other formats. Also performs 3D coordinate generation and hydrogen addition.

لغة النص الأصلي: الإنجليزية

orca-freq

ORCA frequency calculation. Computes vibrational frequencies, IR intensities, zero-point energy, and thermochemistry at specified temperature/pressure.

لغة النص الأصلي: الإنجليزية

neb-ts

ORCA NEB-TS transition state search. Requires reactant and product structures. Handles NEB parameters, image count, and CI-NEB settings.

لغة النص الأصلي: الإنجليزية

orca-opt

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

لغة النص الأصلي: الإنجليزية

orca-uv-vis

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…

لغة النص الأصلي: الإنجليزية

packmol

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

لغة النص الأصلي: الإنجليزية

phonopy

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.

لغة النص الأصلي: الإنجليزية

quantum-espresso

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.

لغة النص الأصلي: الإنجليزية

rdkit

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

لغة النص الأصلي: الإنجليزية

reacnetgenerator

Extract and visualize reaction networks from reactive MD trajectories using ReacNetGenerator. Use after ReaxFF or ab initio MD simulations to identify reaction pathways, species, and kinetics.

لغة النص الأصلي: الإنجليزية

siesta

Generate and manage SIESTA DFT calculations. Use when the user requests SIESTA, numeric atomic orbital (NAO) DFT, or linear-scaling DFT for large systems.

لغة النص الأصلي: الإنجليزية

adsorbate-placement

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.

لغة النص الأصلي: الإنجليزية

defect-generation

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

لغة النص الأصلي: الإنجليزية

substitutional-doping

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

لغة النص الأصلي: الإنجليزية

structure-fetch

Fetch crystal structures from Materials Project/OPTIMADE databases and molecules from PubChem. Search, select, and load structures into the CatGO viewer.

لغة النص الأصلي: الإنجليزية

heterostructure

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.

لغة النص الأصلي: الإنجليزية

intercalation

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.

لغة النص الأصلي: الإنجليزية

moire-superlattice

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

لغة النص الأصلي: الإنجليزية

nanotube-generation

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).

لغة النص الأصلي: الإنجليزية

slab-generation

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.

لغة النص الأصلي: الإنجليزية

strain-deformation

Use when the user asks to apply strain, deformation, lattice distortion, or mechanical loading to a periodic structure (uniaxial, biaxial, hydrostatic, or shear).

لغة النص الأصلي: الإنجليزية

combinatorial-substitution

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

لغة النص الأصلي: الإنجليزية

convergence-issues

Diagnose and fix SCF and ionic convergence failures in VASP and ORCA. Covers ALGO, mixing parameters, ISMEAR, NELM, EDIFFG, NSW, and IBRION settings.

لغة النص الأصلي: الإنجليزية

vasp-errors

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

لغة النص الأصلي: الإنجليزية

workflow-errors

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

لغة النص الأصلي: الإنجليزية

vasp-band

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

لغة النص الأصلي: الإنجليزية

vasp-dos

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

لغة النص الأصلي: الإنجليزية

vasp-freq

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

لغة النص الأصلي: الإنجليزية

vasp-md

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

لغة النص الأصلي: الإنجليزية

vasp-relax

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

لغة النص الأصلي: الإنجليزية

vasp-static

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

لغة النص الأصلي: الإنجليزية

volcano-plot

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

لغة النص الأصلي: الإنجليزية

catgo

CatGO materials science assistant. Manipulate crystal structures, build nanostructures, generate DFT/MD inputs, and analyze electronic/vibrational properties via CatGO MCP tools.

لغة النص الأصلي: الإنجليزية

mace-ni-benchmark

Use when the user asks to reproduce the Kreitz 2021 Ni surface benchmark, run the MACE Ni benchmark, or compare a machine-learning potential (MACE, CHGNet, M3GNet) against DFT-D3 surface-science references. Invokes the "UMA Catalysis Tutorial" preset…

لغة النص الأصلي: الإنجليزية

analysis-router

Use when the user asks to analyze computational results: Gibbs free energy, OER/HER/CO2RR overpotentials, adsorption energy, convergence tests, DOS/d-band analysis, or Bader charge analysis.

لغة النص الأصلي: الإنجليزية

data-router

Route data processing requests to the appropriate tool. Covers format conversion (dpdata, OpenBabel), structure packing (Packmol), and data manipulation.

لغة النص الأصلي: الإنجليزية

deepmd-router

Route DeePMD-kit requests to training or inference sub-skills. Use when the user requests machine learning potentials, DeePMD, DPA-3, DP models, or MLIP training.

لغة النص الأصلي: الإنجليزية

lammps-router

Route LAMMPS molecular dynamics requests to force-field-specific sub-skills. Use when the user requests LAMMPS with a specific potential type (DeePMD, ReaxFF).

لغة النص الأصلي: الإنجليزية