Repository
jinzhezenggroup/computational-chemistry-agent-skills agent skills
- skills
- 62
- GitHub stars
- 148
GitHub description: “Agent skills to run computational-chemistry tasks, used in OpenClaw”
- Stars
- 148 (29 forks)
- Licence
- LGPL-3.0
- Last push
- Oct 2026
- Created
- Feb 2026
- Homepage
- skills.jinzhezeng.group
- agent-skills
- computational-chemistry
- openclaw
Install all skills
npx skills add jinzhezenggroup/computational-chemistry-agent-skillsAdd --skill <name> for a single skill and -a <agent> to choose the agent (see the agent guides).
Skills in jinzhezenggroup/computational-chemistry-agent-skills, ranked
Ranked by score. Sort bymost stars,trending,newest,recently updated
| # | Skill | Repository | Stars | Used in | Tokens | Auto-check | Licence | Updated |
|---|---|---|---|---|---|---|---|---|
| 1 | Turns a user-supplied atomic structure and DFT settings into a runnable Quantum ESPRESSO input file, stopping short of submitting the job. | jinzhezenggroup/ | 148 | — | ~1.8k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 2 | Prepares, validates and runs DP-GEN simplify jobs that thin out repeated or redundant DeepMD datasets, generating param.json and machine.json for local or scheduler runs. | jinzhezenggroup/ | 148 | — | ~2.7k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 3 | Prepares and runs molecular dynamics simulations in LAMMPS with a DeePMD machine-learning potential, writing the input script and choosing NVE, NVT or NPT. | jinzhezenggroup/ | 148 | — | ~2.8k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 4 | Prepares and explains LAMMPS input scripts for reactive molecular dynamics with the ReaxFF potential, including charge equilibration and ensemble choice. | jinzhezenggroup/ | 148 | — | ~1.8k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 5 | Generates 3D molecular conformers from SMILES strings or files with RDKit, keeps the lowest-energy one per molecule, and falls back to 2D coordinates when embedding fails. | jinzhezenggroup/ | 148 | — | ~2.4k | Automated safety check: Pass | LGPL-3.0 | 2 days ago |
| 6 | Computes RDKit physicochemical descriptors and molecular fingerprints from SMILES through a uv-run CLI script that skips and logs invalid molecules. | jinzhezenggroup/ | 148 | — | ~2.3k | Automated safety check: Pass | LGPL-3.0 | 2 days ago |
| 7 | 7.Unimol A standardized CLI wrapper for Uni-Mol molecular ML workflows that handles representation extraction (embeddings), model training (regression/classification), and property prediction with built-in… | jinzhezenggroup/ | 148 | — | ~1.5k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 8 | 8.Xtb Prepare and explain xTB semiempirical quantum-chemistry workflows for single-point energy, forces, charges, dipole, geometry optimization, and molecular dynamics. | jinzhezenggroup/ | 148 | — | ~1.2k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 9 | Integrate xTBloom with ASE or dpdata for molecular energy, force, charge, labeling, relaxation, optimizer, or dynamics workflows. | jinzhezenggroup/ | 148 | — | ~1.7k | Automated safety check: Pass | LGPL-3.0 | 2 days ago |
| 10 | Write, review, and run high-level xTBloom Python GFN2-xTB inference with Calculator, Structure, and BatchCalculator, including single systems, repeated geometry updates, heterogeneous ragged… | jinzhezenggroup/ | 148 | — | ~1.3k | Automated safety check: Pass | LGPL-3.0 | 2 days ago |
| 11 | 11.Antechamber A command-line tool in AmberTools for preparing small molecules or non-standard residues within GAFF/AMBER-compatible chemical space for molecular mechanics simulations, by automating atom/bond… | jinzhezenggroup/ | 148 | — | ~3.2k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 12 | 12.Create Skill Create new Agent Skills following the agentskills.io specification. | jinzhezenggroup/ | 148 | — | ~1.3k | Automated safety check: Pass | MIT | 2 days ago |
| 13 | Fine-tune a DPA3 model in DeePMD-kit using the PyTorch backend. | jinzhezenggroup/ | 148 | — | ~3.1k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 14 | Run Python inference with DeePMD-kit models using the DeepPot API. | jinzhezenggroup/ | 148 | — | ~2.3k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 15 | 15.Deepmd Train Train DeePMD-kit models with progressive disclosure. An agent skill from jinzhezenggroup/computational-chemistry-agent-skills. | jinzhezenggroup/ | 148 | — | ~1.5k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 16 | 16.Dpdata CLI A command-line utility for converting and manipulating over 50 atomic simulation data formats, including outputs from DFT and MD software (VASP, LAMMPS, Gaussian, QE, CP2K, ABACUS, etc.). | jinzhezenggroup/ | 148 | — | ~2.1k | Automated safety check: Pass | LGPL-3.0 | 2 days ago |
| 17 | 17.Dpdata CLI Convert and manipulate atomic simulation data formats using dpdata CLI. | jinzhezenggroup/ | 148 | — | ~2.6k | Automated safety check: Pass | LGPL-3.0 | 2 days ago |
| 18 | Use dpdata Python Driver plugins to label systems (energies/forces/virials) via System.predict(), list available drivers, and build Driver objects (ase/deepmd/gaussian/sqm/hybrid). | jinzhezenggroup/ | 148 | — | ~1k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 19 | Minimize geometries with dpdata minimizer plugins via System.minimize(), including how minimizers relate to drivers (ASEMinimizer needs a dpdata Driver) and how to list supported minimizers (ase/sqm). | jinzhezenggroup/ | 148 | — | ~669 | Automated safety check: Pass | LGPL-3.0 | 2 days ago |
| 20 | Run Shell commands as computational jobs, on local machines or HPC clusters, through Shell, Slurm, PBS, LSF, Bohrium, etc. | jinzhezenggroup/ | 148 | — | ~3.1k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 21 | 21.Gjf Flux Assemble and extract Gaussian .gjf input file sections (directives, route, title, molecule blocks, appendices) and build single- or multi-step Link1 jobs from modular component files. | jinzhezenggroup/ | 148 | — | ~2k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 22 | 22.Openbabel A versatile CLI tool for converting molecular file formats, generating 3D atomic coordinates from SMILES, rendering 2D chemical structure images, and preparing or extracting structures for… | jinzhezenggroup/ | 148 | — | ~850 | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 23 | A tool for generating initial packed molecular configurations (XYZ format) from single-molecule structures by calculating box dimensions, writing input scripts, and executing Packmol. | jinzhezenggroup/ | 148 | — | ~1.4k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 24 | A skill your agent uses WHEN requesting core chemical structural data (SMILES, formula, mass, 2D images) via IUPAC, common, or multilingual names. | jinzhezenggroup/ | 148 | — | ~1.1k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 25 | 25.Dft Abinit Route ABINIT requests to task-specific subskills based on user intent. | jinzhezenggroup/ | 148 | — | ~585 | Automated safety check: Pass | MIT | 2 days ago |
| 26 | 26.Dft Cp2k Route CP2K requests to task-specific subskills based on user intent. | jinzhezenggroup/ | 148 | — | ~578 | Automated safety check: Pass | MIT | 2 days ago |
| 27 | 27.Dft Gpaw Route GPAW DFT requests to task-specific subskills based on user intent. | jinzhezenggroup/ | 148 | — | ~585 | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 28 | 28.Dft Siesta Route SIESTA requests to task-specific subskills based on user intent. | jinzhezenggroup/ | 148 | — | ~591 | Automated safety check: Pass | MIT | 2 days ago |
| 29 | 29.Dft Vasp Route VASP DFT requests to task-specific subskills based on user intent. | jinzhezenggroup/ | 148 | — | ~602 | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 30 | 30.Dftbplus Route DFTB+ requests to task-specific subskills based on user intent. | jinzhezenggroup/ | 148 | — | ~595 | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 31 | 31.Phonopy General phonon-workflow skill built around phonopy, independent of force backend. | jinzhezenggroup/ | 148 | — | ~1.2k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 32 | Structure manipulation and crystal analysis workflows based on pymatgen. | jinzhezenggroup/ | 148 | — | ~1.2k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 33 | 33.Run Gauss Acts as a knowledge base providing environment checklists, directory/scratch management, and bash command templates. | jinzhezenggroup/ | 148 | — | ~398 | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 34 | It is a specification for semantic workflows used by agents to plan, generate, formalize, summarize, and execute complex tasks, projects, experiments,and research efforts for agents, requiring… | jinzhezenggroup/ | 148 | — | ~1.1k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 35 | Route ASE calculator-backend requests to adapter subskills based on backend choice. | jinzhezenggroup/ | 148 | — | ~349 | Automated safety check: Pass | MIT | 2 days ago |
| 36 | Route ASE atomistic workflow requests to task-specific subskills based on user intent. | jinzhezenggroup/ | 148 | — | ~502 | Automated safety check: Pass | MIT | 2 days ago |
| 37 | 37.Ase Unified ASE router skill with a tree of subskills for static/relax/MD/NEB workflows and backend adapters (GPAW, MACE). | jinzhezenggroup/ | 148 | — | ~424 | Automated safety check: Pass | MIT | 2 days ago |
| 38 | 38.Band Prepare GPAW band-structure workflow scripts from existing ground-state context and user-specified k-path settings. | jinzhezenggroup/ | 148 | — | ~379 | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 39 | 39.Band Prepare VASP band-structure workflow inputs from existing SCF context and user-specified band-path settings. | jinzhezenggroup/ | 148 | — | ~411 | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 40 | 40.Dos Prepare GPAW DOS workflow scripts from existing ground-state context and user-specified DOS settings. | jinzhezenggroup/ | 148 | — | ~347 | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 41 | 41.Dos Prepare VASP DOS workflow inputs from existing SCF artifacts and user-specified DOS settings. | jinzhezenggroup/ | 148 | — | ~372 | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 42 | 42.Electronic Prepare CP2K electronic-analysis task inputs from prior converged context. | jinzhezenggroup/ | 148 | — | ~333 | Automated safety check: Pass | MIT | 2 days ago |
| 43 | 43.Electronic Prepare DFTB+ electronic-analysis task inputs based on prior ground-state context. | jinzhezenggroup/ | 148 | — | ~340 | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 44 | 44.Md Prepare ASE molecular-dynamics workflow tasks with backend-agnostic controls. | jinzhezenggroup/ | 148 | — | ~269 | Automated safety check: Pass | MIT | 2 days ago |
| 45 | 45.Md Prepare ABINIT molecular-dynamics task inputs from a user-provided structure and MD controls. | jinzhezenggroup/ | 148 | — | ~296 | Automated safety check: Pass | MIT | 2 days ago |
| 46 | 46.Md Prepare CP2K molecular-dynamics task inputs from a user-provided structure and MD controls. | jinzhezenggroup/ | 148 | — | ~297 | Automated safety check: Pass | MIT | 2 days ago |
| 47 | 47.Md Prepare SIESTA molecular-dynamics task inputs from a user-provided structure and MD controls. | jinzhezenggroup/ | 148 | — | ~300 | Automated safety check: Pass | MIT | 2 days ago |
| 48 | 48.Md Prepare DFTB+ molecular-dynamics task inputs from a user-provided structure and MD controls. | jinzhezenggroup/ | 148 | — | ~291 | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
Questions, answered from the data.
What is the best skill in jinzhezenggroup/computational-chemistry-agent-skills?
Quantum ESPRESSO DFT Task Builder from jinzhezenggroup/computational-chemistry-agent-skills ranks first of the 62 skills in jinzhezenggroup/computational-chemistry-agent-skills listed here, with the highest score: its repository has 148 GitHub stars, its SKILL.md loads about 1.8k tokens and it passes the automated safety check with no findings. Next come DP-GEN Simplify Workflow and LAMMPS with DeePMD-kit.
Are the skills in jinzhezenggroup/computational-chemistry-agent-skills official?
None yet. All 62 skills in jinzhezenggroup/computational-chemistry-agent-skills listed here come from community repositories; a skill counts as official when the product's own GitHub organization publishes it.
How do I install all skills from jinzhezenggroup/computational-chemistry-agent-skills?
Run npx skills add jinzhezenggroup/computational-chemistry-agent-skills in your project: the open-source skills CLI installs the repository's skills into your coding agent's skills folder. To install a single skill, open its page here for the exact command.
How are these skills ranked?
By Skill Navigator score, which combines the GitHub stars of the skill's repository (shared across that repo's skills and discounted for large collections), how many other GitHub owners carry a copy of the skill, and automated SKILL.md quality checks, minus penalties for safety-check warnings and for each further skill from the same repository. Skills that fail the safety check are not listed.