Guangsheng Liu

Route molecular modeling tool requests. Covers RDKit (conformers, representations, fingerprints) and AmberTools antechamber (force field parameterization).

中文简介正在准备中。当前显示原文说明。

Routes ORCA calculation requests to opt, neb_ts, or freq sub-skills. Enforces ORCA-specific policies for method, basis set, charge, and multiplicity.

中文简介正在准备中。当前显示原文说明。

Use when the user asks to build, modify, or prepare atomic structures: slabs, adsorbates, supercells, doping, defects, or fetching from databases.

中文简介正在准备中。当前显示原文说明。

Routes troubleshooting requests to vasp_errors, convergence_issues, or workflow_errors sub-skills based on the type of problem.

中文简介正在准备中。当前显示原文说明。

Route VASP calculation requests to the correct task type. Enforces VASP-specific policies for POTCAR, ENCUT, k-points, and slab handling.

中文简介正在准备中。当前显示原文说明。

One-shot CatGo DAG workflow construction. Use whenever the user asks to "create a workflow", "build a pipeline", "set up CO2RR/OER/HER/NEB/DOS/slow-growth", "make a workflow for X reaction", or any catalysis pipeline involving structure_input → calculation → analysis. Skips the exploration phase (avoids listing node_types / templates / node_details repeatedly) and goes straight to a single `catgo_workflow create` + `batch` round-trip with the full graph_json. Triggers in Chinese on 创建工作流, 建立工作流, 工作流, 计算流, 反应路径, 自由能图.

中文简介正在准备中。当前显示原文说明。

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 (template key `uma_catalysis_screening`).

中文简介正在准备中。当前显示原文说明。

One-shot recipes for adding, deleting, moving, and replacing individual atoms in the active CatGo viewer structure. Use whenever the user asks to "add an atom", "delete atoms", "remove this atom", "move atom N", "replace H with Li", or any single-atom edit — including "add a hydrogen on top of atom 12" / "delete atoms 5–9" / "swap the oxygen at site 3 for fluorine". Skips the discovery loop (no need to list structure tools or check adsorption sites first); goes straight to the matching `catgo_structure` action. Triggers in Chinese on 加原子, 删原子, 减原子, 移动原子, 替换原子, 增加氢, 删除氧, 把 ... 换成 ....

中文简介正在准备中。当前显示原文说明。

One-shot recipes for adding, removing, or repositioning molecular fragments (adsorbates, water layers, ion clusters) on the active CatGo viewer structure. Use whenever the user asks to "place CO on the surface", "put H2O on top site", "add an adsorbate", "build a coverage", "add a water layer", "place two adsorbates for coupling", "build a (2,2,1) supercell", "remove the adsorbate", "delete the water cluster". Skips the discovery loop, finds adsorption sites once, and places the molecule(s) with a single `add_molecule` / `merge` call. Triggers in Chinese on 放吸附物, 放分子, 加水层, 偶联, 双吸附, 加水, 超胞, 删除吸附物, 移除分子.

中文简介正在准备中。当前显示原文说明。

Validate an HPC/cluster configuration against the live cluster BEFORE submitting a VASP workflow, or diagnose why a remote job produced no output. Reads the user's submit script / run config, then calls the validate_hpc_config tool to probe the real cluster over SSH (POTCAR directories, per-element pseudopotentials, and VASP binary resolution under the real module-load + conda environment). Use whenever the user asks to "test my cluster config", "check if VASP will run", "verify my HPC setup", or after a job silently failed for environment/path reasons.

中文简介正在准备中。当前显示原文说明。

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

中文简介正在准备中。当前显示原文说明。

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

中文简介正在准备中。当前显示原文说明。

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.

中文简介正在准备中。当前显示原文说明。

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

中文简介正在准备中。当前显示原文说明。

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.

中文简介正在准备中。当前显示原文说明。

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

中文简介正在准备中。当前显示原文说明。

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

中文简介正在准备中。当前显示原文说明。

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

中文简介正在准备中。当前显示原文说明。

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.

中文简介正在准备中。当前显示原文说明。

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.

中文简介正在准备中。当前显示原文说明。

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

中文简介正在准备中。当前显示原文说明。

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).

中文简介正在准备中。当前显示原文说明。

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.

中文简介正在准备中。当前显示原文说明。

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

中文简介正在准备中。当前显示原文说明。