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By jinzhezenggroup

62 skills found, page 2.
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49
49.Neb

Prepare ASE NEB workflow tasks with backend-agnostic controls.

jinzhezenggroup/computational-chemistry-agent-skills148—~275Automated safety check: PassMIT2 days ago
50

Prepare ASE geometry-optimization workflow tasks with backend-agnostic controls.

jinzhezenggroup/computational-chemistry-agent-skills148—~290Automated safety check: PassMIT2 days ago
51

Prepare ABINIT geometry-relaxation task inputs from a user-provided structure and optimization settings.

jinzhezenggroup/computational-chemistry-agent-skills148—~365Automated safety check: PassMIT2 days ago
52

Prepare CP2K geometry-relaxation task inputs from a user-provided structure and optimization settings.

jinzhezenggroup/computational-chemistry-agent-skills148—~361Automated safety check: PassMIT2 days ago
53

Prepare GPAW geometry-relaxation task inputs/scripts from a user-provided structure and essential optimization settings.

jinzhezenggroup/computational-chemistry-agent-skills148—~377Automated safety check: PassLGPL-3.0-or-later2 days ago
54

Prepare SIESTA geometry-relaxation task inputs from a user-provided structure and optimization settings.

jinzhezenggroup/computational-chemistry-agent-skills148—~363Automated safety check: PassMIT2 days ago
55

Prepare VASP geometry-relaxation input tasks from a user-provided structure and essential DFT settings.

jinzhezenggroup/computational-chemistry-agent-skills148—~427Automated safety check: PassLGPL-3.0-or-later2 days ago
56

Prepare DFTB+ geometry-relaxation task inputs from a user-provided structure and optimization settings.

jinzhezenggroup/computational-chemistry-agent-skills148—~357Automated safety check: PassLGPL-3.0-or-later2 days ago
57

Prepare ABINIT single-point (static) task inputs from a user-provided structure and essential DFT settings.

jinzhezenggroup/computational-chemistry-agent-skills148—~289Automated safety check: PassMIT2 days ago
58

Prepare CP2K single-point (static) task inputs from a user-provided structure and essential DFT settings.

jinzhezenggroup/computational-chemistry-agent-skills148—~303Automated safety check: PassMIT2 days ago
59

Prepare GPAW static SCF task inputs/scripts from a user-provided structure and essential DFT settings.

jinzhezenggroup/computational-chemistry-agent-skills148—~326Automated safety check: PassLGPL-3.0-or-later2 days ago
60

Prepare SIESTA single-point (static) task inputs from a user-provided structure and essential DFT settings.

jinzhezenggroup/computational-chemistry-agent-skills148—~306Automated safety check: PassMIT2 days ago
61

Prepare VASP static SCF input tasks from a user-provided structure and essential DFT settings.

jinzhezenggroup/computational-chemistry-agent-skills148—~361Automated safety check: PassLGPL-3.0-or-later2 days ago
62

Prepare DFTB+ single-point (static) task inputs from a user-provided structure and essential SCC/settings choices.

jinzhezenggroup/computational-chemistry-agent-skills148—~305Automated safety check: PassLGPL-3.0-or-later2 days ago