AI Agent Skills

Apply to multi-step work (sweeps, migrations, runs of similar edits) and to how you stack commits and PRs. Break work into small units that each end in a verifiable stat…

Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, e…

Predict LC-MS/MS (MS2, tandem mass spectra) from SMILES via ICEBERG, a two-stage deep neural network. Outputs predicted m/z vs intensity spectrum, fragment ion SMILES, a…

Generate transition state structures for chemical reactions using React-OT.

Skills for modern agents in Copilot Studio

Query multiple MOF databases (QMOF via MPContribs; ARC-MOF DB7/Majumdar et al. via Zenodo) and download CIF structures with optional element or identifier filters.

Search and download experimental InfraRed (IR), Mass spectra, and UV-Vis spectra data (JCAMP-DX format) for molecules.

Calculates gas adsorption isotherms via BVT/GCMC Monte Carlo simulations in a porous framework using MLIP.

Use when a Project Agent reads or changes managed presets, game modules, automations, Skills, or Agent profiles through config_read and config_apply.

Use when building, packaging, releasing, or validating OfficeIMO and PSWriteOffice artifacts. Prefer repo-standard build and PowerForge/PSPublishModule entrypoints over…

Use when converting an existing benchmark, rubric, verifier, task YAML/JSON, or domain check into SkillEvaluator BYOG/BYOT custom evaluation.

Use when composing an ask_user_question round inside a workflow, or when a workflow skill names it at a question step. Shared norms for the tool — not a workflow, nothin…

Use before implementation when a request requires choosing product scope, user-visible behavior, or architecture. Not for fully specified fixes, mechanical refactors, do…

Use at the start of new project onboarding, PR lifecycle work including PR checks, or changes that require choosing product scope, user-visible behavior, or architecture…

Use when asked to set up, onboard, initialize, or spec a project with no spec graph, or when invoked by the app's Set-up-project card. Not for ordinary work in an alread…

Use when finished work needs to ship as a pull request, or when creating, syncing, updating metadata, checking status, monitoring CI, or addressing review comments on a…