GitHub user
Agent skills by Hello-QM, page 2
Skills by Hello-QM, ranked
Ranked by score. Sort bymost stars,trending,newest,recently updated
| # | Skill | Repository | Stars | Used in | Tokens | Auto-check | Licence | Updated |
|---|---|---|---|---|---|---|---|---|
| 49 | Route LAMMPS molecular dynamics requests to force-field-specific sub-skills. | Hello-QM/ | 205 | — | ~468 | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 50 | 50.Orca Irc Generate ORCA input files for IRC (Intrinsic Reaction Coordinate) calculations and post-process the results. | Hello-QM/ | 205 | — | ~5.2k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 51 | Run a CatGo file-first md-orchestration "campaign" — a multi-step / high-throughput computational-materials study (e.g. | Hello-QM/ | 205 | — | ~1k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 52 | 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… | Hello-QM/ | 205 | — | ~696 | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 53 | 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… | Hello-QM/ | 205 | — | ~985 | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 54 | Route computational chemistry requests to the correct software and task skill. | Hello-QM/ | 205 | — | ~2.2k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 55 | Create and manage computational chemistry workflows with CatGo. | Hello-QM/ | 205 | — | ~960 | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 56 | 56.Cp2k Geo Opt CP2K geometry optimization. An agent skill from Hello-QM/catgo-LRG. | Hello-QM/ | 205 | — | ~1.8k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 57 | Run DeePMD-kit inference to predict energies, forces, and stresses using a trained DP model. | Hello-QM/ | 205 | — | ~945 | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 58 | 58.Orca Freq ORCA frequency calculation. An agent skill from Hello-QM/catgo-LRG. | Hello-QM/ | 205 | — | ~2.8k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 59 | 59.Orca Opt ORCA geometry optimization. An agent skill from Hello-QM/catgo-LRG. | Hello-QM/ | 205 | — | ~2.7k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 60 | 60.Orca Router Routes ORCA calculation requests to opt, nebts, or freq sub-skills. | Hello-QM/ | 205 | — | ~1.1k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 61 | 61.Packmol Generate initial configurations for molecular simulations using Packmol. | Hello-QM/ | 205 | — | ~1.1k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 62 | 62.Phonopy Run phonon calculations using Phonopy. An agent skill from Hello-QM/catgo-LRG. | Hello-QM/ | 205 | — | ~1.4k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 63 | 63.Rdkit Use RDKit for molecular conformer generation, SMILES/InChI handling, molecular descriptors, fingerprints, and substructure searching. | Hello-QM/ | 205 | — | ~1.1k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 64 | Extract and visualize reaction networks from reactive MD trajectories using ReacNetGenerator. | Hello-QM/ | 205 | — | ~1.2k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 65 | A skill your agent uses when the user asks to load, fetch, build, modify, or transform crystal/molecular structures. | Hello-QM/ | 205 | — | ~700 | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 66 | Fetch crystal structures from Materials Project/OPTIMADE databases and molecules from PubChem. | Hello-QM/ | 205 | — | ~1.2k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 67 | A skill your agent uses when the user asks about surface slabs, Miller indices, adsorbate placement, adsorption sites, water layers, passivation, heterostructures, lattice matching, moire bilayers… | Hello-QM/ | 205 | — | ~609 | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 68 | Routes troubleshooting requests to vasperrors, convergenceissues, or workflowerrors sub-skills based on the type of problem. | Hello-QM/ | 205 | — | ~944 | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 69 | 69.Vasp Band VASP band structure calculation. An agent skill from Hello-QM/catgo-LRG. | Hello-QM/ | 205 | — | ~1.7k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 70 | 70.Vasp Dos Density of states (DOS) workflow in VASP. An agent skill from Hello-QM/catgo-LRG. | Hello-QM/ | 205 | — | ~1.4k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 71 | 71.Vasp Freq VASP vibrational frequency calculation. An agent skill from Hello-QM/catgo-LRG. | Hello-QM/ | 205 | — | ~1.9k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 72 | 72.Vasp Md Ab initio molecular dynamics (AIMD) with VASP. An agent skill from Hello-QM/catgo-LRG. | Hello-QM/ | 205 | — | ~1.6k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 73 | 73.Vasp Relax VASP geometry optimization (relaxation). An agent skill from Hello-QM/catgo-LRG. | Hello-QM/ | 205 | — | ~1.9k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 74 | 74.Vasp Router Route VASP calculation requests to the correct task type. An agent skill from Hello-QM/catgo-LRG. | Hello-QM/ | 205 | — | ~1.2k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
| 75 | 75.Vasp Static VASP single-point energy calculation. An agent skill from Hello-QM/catgo-LRG. | Hello-QM/ | 205 | — | ~1.5k | Automated safety check: Pass | AGPL-3.0 | 15 days ago |
