materials-discovery-and-bulk-selection

Overview

Use this skill to turn an open-ended catalyst search into a shortlist of downloaded bulk structures with traceable Materials Project provenance.

Quick Start

1. Define search criteria and requested fields before querying Materials Project.
2. Use mp_search_materials to write a CSV candidate table, not just a chat summary.
3. Prune the candidate table before downloading structures.
4. Use mp_download_structure only for the shortlisted mp_id values.

Suggested tools

• mp_search_materials
• mp_download_structure

Workflow

1. Search with explicit criteria

• mp_search_materials fails on empty criteria or empty fields.
• The tool writes the full result table to output_csv_rel and returns preview rows for quick inspection.
• Keep the requested fields aligned with the intended downstream ranking so the CSV is directly usable.

2. Prune before download

• Use the CSV output as the candidate ledger instead of retyping IDs from memory.
• Keep the filter logic explicit so later bulk or slab comparisons remain auditable.

3. Download only retained candidates

• mp_download_structure writes conventional standard structures under output_dir.
• It supports partial success: some mp_id values can fail while others download cleanly.
• Use the returned results and errors rather than assuming every requested ID resolved.

Output Contract

Return:

• search CSV path
• retained mp_id list
• downloaded structure path(s)
• any partial-download failures that still need follow-up

References

• If a task needs advanced MP field selection, inspect the tool schema before broadening the search request.