jinzhezenggroup
- 23 skills
- 0 followers
- 13 hours ago last updated
- ▌ Md 2 · jinzhezenggroupPrepare ABINIT molecular-dynamics task inputs from a user-provided structure and MD controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, and thermostat controls.
- ▌ Md 3 · jinzhezenggroupPrepare SIESTA molecular-dynamics task inputs from a user-provided structure and MD controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, and thermostat controls.
- ▌ Relax 2 · jinzhezenggroupPrepare VASP geometry-relaxation input tasks from a user-provided structure and essential DFT settings. Use when the user needs ionic or cell-coupled relaxation and requires explicit ISIF-driven relaxation intent mapping, INCAR generation, and POTCAR mapping instructions.
- ▌ Relax 3 · jinzhezenggroupPrepare DFTB+ geometry-relaxation task inputs from a user-provided structure and optimization settings. Use when the user needs ion-only or cell-coupled structural optimization.
- ▌ Static 2 · jinzhezenggroupPrepare VASP static SCF input tasks from a user-provided structure and essential DFT settings. Use when the user needs single-point electronic structure/total-energy calculations with INCAR generation, KSPACING-based k-point policy (or explicit KPOINTS on request), and POTCAR mapping instructions.
- ▌ Static 3 · jinzhezenggroupPrepare DFTB+ single-point (static) task inputs from a user-provided structure and essential SCC/settings choices. Use when the user needs total-energy/electronic single-point evaluation.
- ▌ Relax 4 · jinzhezenggroupPrepare ABINIT geometry-relaxation task inputs from a user-provided structure and optimization settings. Use when the user needs ion-only or cell-coupled structural optimization with explicit force/stress convergence controls.
- ▌ Relax 5 · jinzhezenggroupPrepare SIESTA geometry-relaxation task inputs from a user-provided structure and optimization settings. Use when the user needs ion-only or cell-coupled structural optimization with explicit force/stress controls.
- ▌ Static 4 · jinzhezenggroupPrepare ABINIT single-point (static) task inputs from a user-provided structure and essential DFT settings. Use when the user needs total-energy/electronic SCF evaluation with explicit ABINIT cutoff, k-point, and SCF controls.
- ▌ Static 5 · jinzhezenggroupPrepare SIESTA single-point (static) task inputs from a user-provided structure and essential DFT settings. Use when the user needs total-energy/electronic SCF evaluation with explicit SIESTA mesh, basis, and SCF controls.
- ▌ Electronic 2 · jinzhezenggroupPrepare ABINIT electronic-analysis task inputs from prior converged context. Use when the user requests post-ground-state electronic analyses and needs prerequisite-aware setup.
- ▌ Electronic 3 · jinzhezenggroupPrepare SIESTA electronic-analysis task inputs from prior converged context. Use when the user requests post-ground-state electronic analyses and needs prerequisite-aware setup.
- ▌ Md 4 · jinzhezenggroupPrepare ASE molecular-dynamics workflow tasks with backend-agnostic controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, thermostat, and output policies.
- ▌ Relax 6 · jinzhezenggroupPrepare ASE geometry-optimization workflow tasks with backend-agnostic controls. Use when the user needs structural relaxation while selecting optimizer, convergence target, constraints, and output trajectory policy independently of calculator backend.
- ▌ Static 6 · jinzhezenggroupPrepare ASE static (single-point) workflow tasks with backend-agnostic workflow controls. Use when the user needs one-shot energy/force/stress evaluation through an ASE calculator adapter.
- ▌ Dpdata CLI · jinzhezenggroup bundleA command-line utility for converting and manipulating over 50 atomic simulation data formats, including outputs from DFT and MD software (VASP, LAMMPS, Gaussian, QE, CP2K, ABACUS, etc.). USE WHEN you need to convert structural or trajectory files between different computational chemistry formats, or when parsing raw simulation outputs into structured training datasets (e.g., deepmd/raw, deepmd/npy, deepmd/hdf5) for DeePMD-kit.
- ▌ Create Skill · jinzhezenggroupCreate new Agent Skills following the agentskills.io specification. Use when the user wants to create, scaffold, or design a new skill for AI agents. Handles SKILL.md generation, directory structure setup, and validation.
- ▌ Md · jinzhezenggroupPrepare DFTB+ molecular-dynamics task inputs from a user-provided structure and MD controls. Use when the user needs finite-temperature trajectories using DFTB+.
- ▌ Dos · jinzhezenggroupPrepare VASP DOS workflow inputs from existing SCF artifacts and user-specified DOS settings. Use when the user requests total/projected DOS setup and needs INCAR/KPOINTS preparation with explicit prerequisite checks against prior SCF runs.
- ▌ Band · jinzhezenggroupPrepare VASP band-structure workflow inputs from existing SCF context and user-specified band-path settings. Use when the user requests electronic band-structure calculations and needs explicit prerequisite checks, line-mode KPOINTS path setup, and stage-specific INCAR preparation.
- ▌ Relax · jinzhezenggroupPrepare GPAW geometry-relaxation task inputs/scripts from a user-provided structure and essential optimization settings. Use when the user needs structure optimization with explicit optimizer and force-convergence policies.
- ▌ Static · jinzhezenggroupPrepare GPAW static SCF task inputs/scripts from a user-provided structure and essential DFT settings. Use when the user needs single-point total-energy/electronic calculations with explicit GPAW calculator settings and reproducible run script layout.
- ▌ Electronic · jinzhezenggroupPrepare DFTB+ electronic-analysis task inputs based on prior ground-state context. Use when the user requests band/DOS-style analyses and needs prerequisite-aware setup.