materials-discovery-and-bulk-selection

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.