XRD Phase Analysis (DARA Tree Search)

Goal

Identify crystalline phases present in an XRD pattern by using DARA's phase search (parallelized tree search with BGMN), following the DARA tutorial (Tutorial 2: Phase analysis with tree search).

This skill:

• Fetches candidate CIFs for a given chemical system (e.g. Ge-O-Zn) using either the COD or ICSD database. Any directory of CIFs works as the candidate set -- including structures pulled from Materials Project -- via --cif_dir or the phases argument of search_phases.
• Runs DARA's search_phases to search mixtures of phases.
• Saves plots and a human-readable report alongside the pattern.

Database Sources

DARA searches for structures in experimental databases. It supports:

1. CODDatabase (default, --database cod): Open-access. DARA will attempt to download CIFs from crystallography.net. If the website is offline or unreachable, DARA will automatically look for a local copy at ~/COD_2024 (or the path defined in ~/.dara.yaml).
2. ICSDDatabase (--database icsd): Commercial database. Requires a local copy, default path ~/ICSD_2024 (or configured in ~/.dara.yaml). Online download is not supported for ICSD.

Requirements