materials-discovery-and-bulk-selection

Search Materials Project, prune candidates, and download bulk structures with error reporting.

13|1|Updated Nov 27, 2025
One-click install
npx skills add https://github.com/q734738781/CatMaster --skill materials-discovery-and-bulk-selection
Or copy as Structured Prompt for Agent
Please help me install this Agent Skill.
Skill: materials-discovery-and-bulk-selection
Source: https://github.com/q734738781/CatMaster/tree/main/skills/materials-discovery-and-bulk-selection
Command: npx skills add https://github.com/q734738781/CatMaster --skill materials-discovery-and-bulk-selection

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Turn broad, open-ended materials searches into an auditable shortlist of bulk structures ready for slab construction and downstream simulation, eliminating ad-hoc ID copying and untraceable downloads.

Core Features & Use Cases

  • Structured Search Output: Emphasizes writing full search results to a CSV ledger so candidate provenance and requested fields are explicit and auditable.
  • Candidate Pruning: Guides systematic filtering of the CSV to produce a retained mp_id shortlist prior to any bulk downloads.
  • Resilient Downloading: Instructs use of mp_download_structure to fetch standard bulk structures into an output directory while handling partial-success and error reporting.
  • Use Case: Screen Materials Project for catalyst candidates with explicit property filters, export results to CSV for ranking, prune to a final mp_id list, and bulk-download the retained structures for slab preparation.

Quick Start

Search Materials Project with explicit fields, save the results to a CSV, prune the CSV to a retained mp_id shortlist, and download the retained structures into the project output directory.

Frequently Asked Questions about materials-discovery-and-bulk-selection

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I bulk download structures from Materials Project for catalyst screening?

To bulk download Materials Project structures, you first search with explicit property filters, export the results to a CSV candidate ledger, prune the list to retained mp_ids, and fetch the standard bulk structures into an output directory.

What is the best way to shortlist candidate bulk crystal structures from a broad search?

The best way to shortlist candidate bulk crystal structures is to write full search results to a CSV ledger, apply systematic filtering to prune candidates, and produce an explicit retained mp_id list for traceable downstream modeling.

How do I handle partial download failures when fetching Materials Project structures?

To handle partial download failures when fetching Materials Project structures, the workflow generates per-id error reporting alongside the successful downloads, ensuring you can track exactly which standard structures failed to retrieve.

Can I export Materials Project search results to a CSV for candidate pruning?

Yes, you can export Materials Project search results to a CSV ledger. This ensures candidate provenance and requested fields are explicit and auditable before you systematically filter and prune the list for final selection.

How do I prepare a validated mp_id list for slab construction?

To prepare a validated mp_id list for slab construction, you filter broad Materials Project search results into a CSV ledger, prune the candidates based on explicit property filters, and extract the retained mp_ids for bulk downloading.