Repository
JCLiuGroup/AI-Computational-Chemist agent skills
- skills
- 21
- GitHub stars
- 146
- Stars
- 146 (23 forks)
- Licence
- Unknown
- Last push
- Sep 2026
- Created
- Jul 2026
Install all skills
npx skills add JCLiuGroup/AI-Computational-ChemistAdd --skill <name> for a single skill and -a <agent> to choose the agent (see the agent guides).
Skills in JCLiuGroup/AI-Computational-Chemist, ranked
Ranked by score. Sort bymost stars,trending,newest,recently updated
| # | Skill | Repository | Stars | Used in | Tokens | Auto-check | Licence | Updated |
|---|---|---|---|---|---|---|---|---|
| 1 | Define and maintain machine-readable research project state for multi-stage computational chemistry work. | JCLiuGroup/ | 146 | 1 repo | ~1.8k | Automated safety check: Pass | Unknown | 12 days ago |
| 2 | Entry point and controller for computational chemistry and materials workflows. | JCLiuGroup/ | 146 | 1 repo | ~1.4k | Automated safety check: Pass | Unknown | 12 days ago |
| 3 | 3.Cp2k Prepare, validate, run, and troubleshoot CP2K calculations for periodic and large molecular systems. | JCLiuGroup/ | 146 | 1 repo | ~1.7k | Automated safety check: Pass | Unknown | 12 days ago |
| 4 | 4.Deepmd DeePMD-kit and Deep Potential Molecular Dynamics workflows. An agent skill from JCLiuGroup/AI-Computational-Chemist. | JCLiuGroup/ | 146 | 1 repo | ~780 | Automated safety check: Pass | Unknown | 12 days ago |
| 5 | 5.Gaussian Prepare, validate, and troubleshoot Gaussian molecular quantum chemistry jobs. | JCLiuGroup/ | 146 | 1 repo | ~1k | Automated safety check: Pass | Unknown | 12 days ago |
| 6 | 6.Gromacs Prepare, validate, run, resume, troubleshoot, and analyze GROMACS molecular dynamics. | JCLiuGroup/ | 146 | 1 repo | ~1.7k | Automated safety check: Pass | Unknown | 12 days ago |
| 7 | Submit, monitor, and recover computational chemistry jobs locally, over approved SSH targets, or through Slurm/PBS schedulers. | JCLiuGroup/ | 146 | 1 repo | ~878 | Automated safety check: Pass | Unknown | 12 days ago |
| 8 | 8.Lammps Prepare, run, and validate LAMMPS molecular dynamics. An agent skill from JCLiuGroup/AI-Computational-Chemist. | JCLiuGroup/ | 146 | 1 repo | ~539 | Automated safety check: Pass | Unknown | 12 days ago |
| 9 | Extract concrete computational tasks from papers, supplementary information, peer-review files, reviewer comments, reports, or manuscript PDFs, and seed .research evidence artifacts such as… | JCLiuGroup/ | 146 | 1 repo | ~1.2k | Automated safety check: Pass | Unknown | 12 days ago |
| 10 | 10.Report Assemble stage-synthesis or final .docx reports from computed results. | JCLiuGroup/ | 146 | 1 repo | ~845 | Automated safety check: Pass | Unknown | 12 days ago |
| 11 | Orchestrate semi-automatic computational responses to peer review. | JCLiuGroup/ | 146 | 1 repo | ~2.1k | Automated safety check: Pass | Unknown | 12 days ago |
| 12 | Prepare and convert atomistic structures before calculations. | JCLiuGroup/ | 146 | 1 repo | ~856 | Automated safety check: Pass | Unknown | 12 days ago |
| 13 | 13.Catmap Build, run, validate, and troubleshoot CatMAP microkinetic models for heterogeneous catalysis. | JCLiuGroup/ | 146 | 1 repo | ~649 | Automated safety check: Pass | Unknown | 12 days ago |
| 14 | 14.Lobster Run LOBSTER to project a plane-wave (VASP) wavefunction onto a local orbital basis and compute COHP/COOP/ICOHP bonding analysis, Mulliken/Loewdin populations, and projected DOS. | JCLiuGroup/ | 146 | 1 repo | ~661 | Automated safety check: Pass | Unknown | 12 days ago |
| 15 | 15.Mlp Umbrella routing for machine-learning interatomic potential workflows. | JCLiuGroup/ | 146 | 1 repo | ~514 | Automated safety check: Pass | Unknown | 12 days ago |
| 16 | 16.Multiwfn Run and interpret Multiwfn wavefunction analyses for molecular quantum-chemistry outputs. | JCLiuGroup/ | 146 | 1 repo | ~702 | Automated safety check: Pass | Unknown | 12 days ago |
| 17 | 17.Ovito Use OVITO or the OVITO Python module for atomistic visualization and analysis of structures and trajectories, including rendering, common-neighbor/PTM structure classification, coordination/RDF… | JCLiuGroup/ | 146 | 1 repo | ~702 | Automated safety check: Pass | Unknown | 12 days ago |
| 18 | 18.Vaspkit Use VASPKIT to generate VASP helper inputs and post-process VASP outputs, including KPOINTS, band paths, DOS/band data, charge-density differences, planar averages, Bader charge coloring helpers… | JCLiuGroup/ | 146 | 1 repo | ~1.1k | Automated safety check: Pass | Unknown | 12 days ago |
| 19 | 19.Phonopy Finite-displacement phonon workflows with phonopy. An agent skill from JCLiuGroup/AI-Computational-Chemist. | JCLiuGroup/ | 146 | 1 repo | ~351 | Automated safety check: Pass | Unknown | 12 days ago |
| 20 | 20.Vasp Prepare, validate, run, and troubleshoot VASP DFT calculations for periodic materials. | JCLiuGroup/ | 146 | — | ~1.1k | Automated safety check: Pass | Unknown | 12 days ago |
| 21 | 21.Rsess Run commands on a REMOTE server through a persistent shell that survives disconnects, by driving a tmux session that lives ON THE REMOTE. | JCLiuGroup/ | 146 | — | ~570 | Automated safety check: Warn | Unknown | 12 days ago |
Questions, answered from the data.
What is the best skill in JCLiuGroup/AI-Computational-Chemist?
Research Orchestrator from JCLiuGroup/AI-Computational-Chemist ranks first of the 21 skills in JCLiuGroup/AI-Computational-Chemist listed here, with the highest score: its repository has 146 GitHub stars, 1 other GitHub owner carry a copy, its SKILL.md loads about 1.8k tokens and it passes the automated safety check with no findings. Next come Comp Chem Workflow and Cp2k.
Are the skills in JCLiuGroup/AI-Computational-Chemist official?
None yet. All 21 skills in JCLiuGroup/AI-Computational-Chemist 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 JCLiuGroup/AI-Computational-Chemist?
Run npx skills add JCLiuGroup/AI-Computational-Chemist 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.