From the author
Prepare and explain xTB semiempirical quantum-chemistry workflows for single-point energy, forces, charges, dipole, geometry optimization, and molecular dynamics. Use when the user asks for xTB calculations directly, or wants to use xTB through Python/ASE/dpdata bridges while keeping xTB as the primary method rather than as an ASE-only backend.
Install
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill xtb -a claude-code
Installs to .claude/skills/xtb/ · Each command fetches the skill straight from GitHub with the open skills CLI.
No download: this skill’s licence (LGPL-3.0) does not let us redistribute its files. The install commands fetch them from GitHub instead.
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 82
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.
- qutipK-Dense-AI/scientific-agent-skillsSimulate and audit closed and open quantum-system models with QuTiP 5, including deterministic, trajectory, steady-state, spectral, and phase-space workflows. Use for local quantum-dynamics work where physical assumptions, dimensions, and numerical convergence must be explicit.Planning★ 54.5K
- xtbloom-run-python-inferencejinzhezenggroup/computational-chemistry-agent-skillsWrite, review, and run high-level xTBloom Python GFN2-xTB inference with `Calculator`, `Structure`, and `BatchCalculator`, including single systems, repeated geometry updates, heterogeneous ragged batches, backend selection, units, finite-temperature meaning, and peer-local failure handling. Use for ordinary NumPy-based energy, force, and charge workflows; use a dedicated integration skill instead for Array API/DLPack/PyTorch zero-copy, ASE/dpdata, the native C API, or QM/MM coupling.Engineering★ 154
- xtbloom-integrate-ase-dpdatajinzhezenggroup/computational-chemistry-agent-skillsIntegrate xTBloom with ASE or dpdata for molecular energy, force, charge, labeling, relaxation, optimizer, or dynamics workflows. Use when an AI coding agent needs to attach the xTBloom ASE calculator, configure dpdata's xtbloom driver or batch minimizer, preserve the adapters' eV/angstrom conventions, choose reproducible versus warm-started execution, or diagnose unsupported periodic inputs.Engineering★ 154
- mdjinzhezenggroup/computational-chemistry-agent-skillsPrepare 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.Productivity★ 154
- relaxjinzhezenggroup/computational-chemistry-agent-skillsPrepare 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.Productivity★ 154
- staticjinzhezenggroup/computational-chemistry-agent-skillsPrepare 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.Productivity★ 154
Ratings & reviews
—
no reviews
Tried this skill? Rate it to help others. Sign in
Discussion
Join the discussion. Sign in