abinit
免费Generate and manage ABINIT DFT calculations. Use when the user requests ABINIT, or needs DFPT phonons, GW calculations, or BSE optical spectra.
中文简介正在准备中。当前显示原文说明。
Hello-QM/catgo-LRG2082026年10月23日 更新
免费在 GitHub 公开
structure-builder
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。
Hello-QM/catgo-LRG星标 208(GitHub 208 + cccskills 0)
实测评分 未实测
查看安装方法包含的文件（1）
- SKILL.md2.8 KB
SKILL.md（原文）
安装前可以查看交给 AI 代理的指令内容。
Structure Builder
Loading Structures
From Online Databases
catgo_fetch_crystal— Load crystal by formula or structure_id from OPTIMADE providers (mp=Materials Project,mc3d,alexandria,twodmatpedia,omdb)catgo_search_crystals— Search and list multiple matches. Use this first when browsing, thencatgo_fetch_crystalwith a specificstructure_id.catgo_fetch_molecule— Fetch molecules from PubChem by name, formula, or SMILES.
Provider heuristics:
- General inorganic crystals:
mp(largest database) - 2D materials:
twodmatpedia - Organic molecules: use
catgo_fetch_molecule, not OPTIMADE
From Current Viewer
Call catgo_structure_info to inspect the loaded structure. All structure-modifying tools
auto-fetch the current viewer structure — no need to pass structure dicts.
Atom-Level Operations
| Tool | Use When |
|---|---|
catgo_add_atom / catgo_add_atoms | Adding atoms at Cartesian positions (Angstroms) |
catgo_delete_atoms | Removing atoms by 0-based index |
catgo_replace_atom | Changing element at a site |
catgo_move_atom / catgo_move_atoms | Repositioning atoms |
Lattice and Cell Operations
| Tool | Use When |
|---|---|
catgo_supercell | Expanding unit cell by [na, nb, nc] or 3x3 matrix |
catgo_set_lattice | Adding/changing periodic cell (wraps molecules in a box) |
catgo_merge | Combining two structures at a given position |
Defect Engineering
| Tool | Use When |
|---|---|
catgo_build_defect | Point defects: vacancy, substitution, interstitial |
catgo_doping | Substitutional doping (replace host with dopant) |
catgo_substitution | Combinatorial multi-site substitution |
catgo_intercalation | Insert species (Li, Na) into layered structures |
catgo_build_strain | Apply strain/deformation (Voigt notation or 3x3 matrix) |
Nanostructures
| Tool | Use When |
|---|---|
catgo_nanotube_build | Carbon or BN nanotubes from chiral indices (n, m) |
catgo_nanotube_info | Compute nanotube geometry before building |
Common Recipes
Doped supercell
catgo_fetch_crystal→ 2.catgo_supercell→ 3.catgo_doping→ 4.catgo_structure_info
Defective structure for DFT
- Fetch bulk → 2.
catgo_supercell(large enough to avoid defect-defect interaction) → catgo_build_defect→ 4.catgo_structure_info
Intercalated battery material
catgo_fetch_crystal(e.g. MoS2) → 2.catgo_intercalation(species="Li") → 3. Verify
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评论
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同一仓库的技能
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。
Hello-QM/catgo-LRG2082026年10月23日 更新
Use when the user asks for adsorption energy, binding energy, or wants to compare how strongly a molecule binds to a surface.
中文简介正在准备中。当前显示原文说明。
Hello-QM/catgo-LRG2082026年10月23日 更新
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。
Hello-QM/catgo-LRG2082026年10月23日 更新
Use AmberTools antechamber for molecular force field parameterization. Generates GAFF/GAFF2 parameters and AM1-BCC or RESP charges for use in AMBER or LAMMPS classical MD simulations.
中文简介正在准备中。当前显示原文说明。
Hello-QM/catgo-LRG2082026年10月23日 更新
atom-ops
免费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。
Hello-QM/catgo-LRG2082026年10月23日 更新