From the author
Prepare 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.
Install
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill md -a claude-code
Installs to .claude/skills/md/ · Each command fetches the skill straight from GitHub with the open skills CLI.
Byte-identical to the scanned commit, with the repository’s licence and a SOURCE.txt.
Want your agent to suggest skills while you type? See how to use skills from your IDE.
Safety checks on SKILL.md
No warnings.
Why 84
aiqbench computes the trust score from public signals. It is not a security audit, so read a skill before you install it.
Similar skills
Closest to this one by what they do and when they are used.
- staticjinzhezenggroup/computational-chemistry-agent-skillsPrepare 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.Productivity★ 154
- relaxjinzhezenggroup/computational-chemistry-agent-skillsPrepare 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.Productivity★ 154
- dft-siestajinzhezenggroup/computational-chemistry-agent-skillsRoute SIESTA requests to task-specific subskills based on user intent. Use when the user asks for SIESTA workflows and you must decide between static, relaxation, molecular dynamics, or electronic-analysis preparation. This orchestration skill dispatches to the correct SIESTA subskill and enforces consistent handoff to submission skills.Planning★ 154
- electronicjinzhezenggroup/computational-chemistry-agent-skillsPrepare SIESTA electronic-analysis task inputs from prior converged context. Use when the user requests post-ground-state electronic analyses and needs prerequisite-aware setup.Productivity★ 154
- mk-100backtrue/thinkwithblack-skill預熱期任務設計。用於需要需求收集、提醒與教育的安排的工作；依本項方法處理已指定資料並核對交付Other★ 243
- molecular-dynamicsK-Dense-AI/scientific-agent-skillsRuns and analyzes molecular dynamics simulations with OpenMM and MDAnalysis. Sets up protein/small molecule systems, defines force fields, runs energy minimization and production MD, and analyzes trajectories (RMSD, RMSF, contact maps, free energy surfaces). For structural biology, drug binding, and biophysics.Science★ 54.5K
Ratings & reviews
—
no reviews
Tried this skill? Rate it to help others. Sign in
Discussion
Join the discussion. Sign in