Guangsheng Liu

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.

中文简介正在准备中。当前显示原文说明。

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

中文简介正在准备中。当前显示原文说明。

Use 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 computational chemistry calculation.

中文简介正在准备中。当前显示原文说明。

Route computational chemistry requests to the correct software and task skill. Entry point for all CatGo agent interactions.

中文简介正在准备中。当前显示原文说明。

Authoring conventions for CatGo md-orchestration campaigns — progressive markdown, README+INDEX pairs and keeping them current, logging interventions to LESSONS, human-readable (never-hash) names, and the progressive (top→stage→calc) plan. Use when creating/editing any campaign markdown (plan/README/INDEX/STATUS/LESSONS) so the file tree stays navigable and resumable. Pairs with catgo-campaign.

中文简介正在准备中。当前显示原文说明。

Compute adsorption/reaction Gibbs free energies, free-energy diagrams, and electrochemical overpotentials (HER/ORR/OER/CO2RR/NRR) with VASP. The per-species pipeline is geo_opt → freq → Gibbs; CHE references; ΔG → η. Use whenever a study's target is a FREE energy (not raw DFT energy) — overpotential, free-energy diagram, ΔG of adsorption/reaction, limiting potential. Pairs with the catgo-campaign skill for orchestration.

中文简介正在准备中。当前显示原文说明。

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

中文简介正在准备中。当前显示原文说明。

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

中文简介正在准备中。当前显示原文说明。

Use when the user asks to load, fetch, build, modify, or transform crystal/molecular structures. Covers database import, supercell, defects, doping, intercalation, nanotubes, and atom-level editing.

中文简介正在准备中。当前显示原文说明。

Create and manage computational chemistry workflows with CatGo. Supports VASP, CP2K, ORCA, MLP, LAMMPS. Build OER/HER/CO2RR workflows, geometry optimization, frequency analysis, Gibbs energy calculations.

中文简介正在准备中。当前显示原文说明。

Diagnose and fix the CatGo backend. Use whenever the user asks to "check the backend", "diagnose the backend", "fix the backend", "why isn't X working", reports connection problems, a blank/failing UI, "router not loaded", "deps missing", or "can't reach the server". Reads GET /api/diagnostics, explains each issue from its fix_hint, auto-applies SAFE fixes (reconnect HPC, pip install a missing dep via the terminal), confirms risky actions first, and — if diagnostics itself is unreachable — tells the user how to start the backend instead of pretending to fix one that is down.

中文简介正在准备中。当前显示原文说明。

Drive a file-first, agent-in-the-loop computational campaign via a folder + markdown tree (no DB). Use when the user opts out of the visual workflow engine.

中文简介正在准备中。当前显示原文说明。

Run and resume the CatGo md-orchestration poll loop — delegate each poll to a subagent (keep main context lean), verify convergence by force, auto-advance each converged species per-species (pipeline, not barrier), and resume a campaign from disk after context compaction / new session. Use when driving or resuming a campaign's job-watch loop. Pairs with catgo-campaign.

中文简介正在准备中。当前显示原文说明。

Run a CatGo file-first md-orchestration "campaign" — a multi-step / high-throughput computational-materials study (e.g. SAA HER screening) driven from a human-readable folder + markdown tree, not the DB workflow engine. Use when the user says "跑一个 campaign", "md 模式跑", "high-throughput screening", or wants an agent-in-the-loop study with stages/funnel/analysis/report. Requires `catgo` on PATH.

中文简介正在准备中。当前显示原文说明。

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

中文简介正在准备中。当前显示原文说明。

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

中文简介正在准备中。当前显示原文说明。

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

中文简介正在准备中。当前显示原文说明。

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

中文简介正在准备中。当前显示原文说明。

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

中文简介正在准备中。当前显示原文说明。

Use when the user asks to analyze DOS, band structure, COHP bonding, d-band center, or MD trajectory properties (RDF, RMSD, RMSF, hydrogen bonds, clustering, dimensionality reduction, dihedral angles, planar density).

中文简介正在准备中。当前显示原文说明。

Use when the user asks about surface slabs, Miller indices, adsorbate placement, adsorption sites, water layers, passivation, heterostructures, lattice matching, moire bilayers, or catalysis workflows.

中文简介正在准备中。当前显示原文说明。

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.

中文简介正在准备中。当前显示原文说明。

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

中文简介正在准备中。当前显示原文说明。

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.

中文简介正在准备中。当前显示原文说明。