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jinzhezenggroup/computational-chemistry-agent-skills
Skills
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| # | Skill | Repository | Stars | Used in | Tokens | Auto-check | Licence | Updated |
|---|---|---|---|---|---|---|---|---|
| 49 | 49.Neb Prepare ASE NEB workflow tasks with backend-agnostic controls. | jinzhezenggroup/ | 148 | — | ~275 | Automated safety check: Pass | MIT | 2 days ago |
| 50 | 50.Relax Prepare ASE geometry-optimization workflow tasks with backend-agnostic controls. | jinzhezenggroup/ | 148 | — | ~290 | Automated safety check: Pass | MIT | 2 days ago |
| 51 | 51.Relax Prepare ABINIT geometry-relaxation task inputs from a user-provided structure and optimization settings. | jinzhezenggroup/ | 148 | — | ~365 | Automated safety check: Pass | MIT | 2 days ago |
| 52 | 52.Relax Prepare CP2K geometry-relaxation task inputs from a user-provided structure and optimization settings. | jinzhezenggroup/ | 148 | — | ~361 | Automated safety check: Pass | MIT | 2 days ago |
| 53 | 53.Relax Prepare GPAW geometry-relaxation task inputs/scripts from a user-provided structure and essential optimization settings. | jinzhezenggroup/ | 148 | — | ~377 | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 54 | 54.Relax Prepare SIESTA geometry-relaxation task inputs from a user-provided structure and optimization settings. | jinzhezenggroup/ | 148 | — | ~363 | Automated safety check: Pass | MIT | 2 days ago |
| 55 | 55.Relax Prepare VASP geometry-relaxation input tasks from a user-provided structure and essential DFT settings. | jinzhezenggroup/ | 148 | — | ~427 | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 56 | 56.Relax Prepare DFTB+ geometry-relaxation task inputs from a user-provided structure and optimization settings. | jinzhezenggroup/ | 148 | — | ~357 | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 57 | 57.Static Prepare ABINIT single-point (static) task inputs from a user-provided structure and essential DFT settings. | jinzhezenggroup/ | 148 | — | ~289 | Automated safety check: Pass | MIT | 2 days ago |
| 58 | 58.Static Prepare CP2K single-point (static) task inputs from a user-provided structure and essential DFT settings. | jinzhezenggroup/ | 148 | — | ~303 | Automated safety check: Pass | MIT | 2 days ago |
| 59 | 59.Static Prepare GPAW static SCF task inputs/scripts from a user-provided structure and essential DFT settings. | jinzhezenggroup/ | 148 | — | ~326 | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 60 | 60.Static Prepare SIESTA single-point (static) task inputs from a user-provided structure and essential DFT settings. | jinzhezenggroup/ | 148 | — | ~306 | Automated safety check: Pass | MIT | 2 days ago |
| 61 | 61.Static Prepare VASP static SCF input tasks from a user-provided structure and essential DFT settings. | jinzhezenggroup/ | 148 | — | ~361 | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 62 | 62.Static Prepare DFTB+ single-point (static) task inputs from a user-provided structure and essential SCC/settings choices. | jinzhezenggroup/ | 148 | — | ~305 | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
