Use when working with ASE (Atomic Simulation Environment) for atomistic simulations. Covers structure building, geometry optimization, molecular dynamics, NEB/transition states, vibrational analysis, and calculator interfaces (ORCA, xTB, GPAW, LAMMPS).
How to install ase?
kdevos12/alkyl/ase
$npx -y skills add kdevos12/alkyl --skill aseInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/kdevos12/alkyl" --skill "kdevos12/alkyl/ase"` and follow the generated skill instructions now. Read its complete output, redirecting it to a temporary file first if necessary. Resolve relative paths from the supporting-files directory it provides.
Use the skills in "https://github.com/kdevos12/alkyl" that are relevant to the current task. Run `npx skills add "https://github.com/kdevos12/alkyl"` and select the relevant skills, then follow their instructions.
Related
6 picksType
- azure-kustoQuery and analyze data in Azure Data Explorer (Kusto/ADX) using KQL for log analytics, telemetry, and time series analysis.Jul 2026
- analyticsWhen the user wants to set up, improve, or audit analytics tracking and measurement.Jul 2026
- firecrawl-dashboard-reportingPull metrics from analytics dashboards and internal web tools with Firecrawl browser.Jun 2026
- data-storytellingTransform data into compelling narratives using visualization, context, and persuasive structure.Jul 2026
- data-visualizationCreate effective data visualizations with Python (matplotlib, seaborn, plotly).Jul 2026
- extension-oqlMake a canister's data queryable by the Caffeine Data Intelligence agent.Jul 2026
