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By JCLiuGroup
Skills
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| # | 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/ | 145 | 1 repo | ~1.8k | Automated safety check: Pass | Unknown | 11 days ago |
| 2 | Entry point and controller for computational chemistry and materials workflows. | JCLiuGroup/ | 145 | 1 repo | ~1.4k | Automated safety check: Pass | Unknown | 11 days ago |
| 3 | 3.Cp2k Prepare, validate, run, and troubleshoot CP2K calculations for periodic and large molecular systems. | JCLiuGroup/ | 145 | 1 repo | ~1.7k | Automated safety check: Pass | Unknown | 11 days ago |
| 4 | 4.Deepmd DeePMD-kit and Deep Potential Molecular Dynamics workflows. An agent skill from JCLiuGroup/AI-Computational-Chemist. | JCLiuGroup/ | 145 | 1 repo | ~780 | Automated safety check: Pass | Unknown | 11 days ago |
| 5 | 5.Gaussian Prepare, validate, and troubleshoot Gaussian molecular quantum chemistry jobs. | JCLiuGroup/ | 145 | 1 repo | ~1k | Automated safety check: Pass | Unknown | 11 days ago |
| 6 | 6.Gromacs Prepare, validate, run, resume, troubleshoot, and analyze GROMACS molecular dynamics. | JCLiuGroup/ | 145 | 1 repo | ~1.7k | Automated safety check: Pass | Unknown | 11 days ago |
| 7 | Submit, monitor, and recover computational chemistry jobs locally, over approved SSH targets, or through Slurm/PBS schedulers. | JCLiuGroup/ | 145 | 1 repo | ~878 | Automated safety check: Pass | Unknown | 11 days ago |
| 8 | 8.Lammps Prepare, run, and validate LAMMPS molecular dynamics. An agent skill from JCLiuGroup/AI-Computational-Chemist. | JCLiuGroup/ | 145 | 1 repo | ~539 | Automated safety check: Pass | Unknown | 11 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/ | 145 | 1 repo | ~1.2k | Automated safety check: Pass | Unknown | 11 days ago |
| 10 | 10.Report Assemble stage-synthesis or final .docx reports from computed results. | JCLiuGroup/ | 145 | 1 repo | ~845 | Automated safety check: Pass | Unknown | 11 days ago |
| 11 | Orchestrate semi-automatic computational responses to peer review. | JCLiuGroup/ | 145 | 1 repo | ~2.1k | Automated safety check: Pass | Unknown | 11 days ago |
| 12 | Prepare and convert atomistic structures before calculations. | JCLiuGroup/ | 145 | 1 repo | ~856 | Automated safety check: Pass | Unknown | 11 days ago |
| 13 | 13.Catmap Build, run, validate, and troubleshoot CatMAP microkinetic models for heterogeneous catalysis. | JCLiuGroup/ | 145 | 1 repo | ~649 | Automated safety check: Pass | Unknown | 11 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/ | 145 | 1 repo | ~661 | Automated safety check: Pass | Unknown | 11 days ago |
| 15 | 15.Mlp Umbrella routing for machine-learning interatomic potential workflows. | JCLiuGroup/ | 145 | 1 repo | ~514 | Automated safety check: Pass | Unknown | 11 days ago |
| 16 | 16.Multiwfn Run and interpret Multiwfn wavefunction analyses for molecular quantum-chemistry outputs. | JCLiuGroup/ | 145 | 1 repo | ~702 | Automated safety check: Pass | Unknown | 11 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/ | 145 | 1 repo | ~702 | Automated safety check: Pass | Unknown | 11 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/ | 145 | 1 repo | ~1.1k | Automated safety check: Pass | Unknown | 11 days ago |
| 19 | 19.Phonopy Finite-displacement phonon workflows with phonopy. An agent skill from JCLiuGroup/AI-Computational-Chemist. | JCLiuGroup/ | 145 | 1 repo | ~351 | Automated safety check: Pass | Unknown | 11 days ago |
| 20 | 20.Vasp Prepare, validate, run, and troubleshoot VASP DFT calculations for periodic materials. | JCLiuGroup/ | 145 | — | ~1.1k | Automated safety check: Pass | Unknown | 11 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/ | 145 | — | ~570 | Automated safety check: Warn | Unknown | 11 days ago |
