Paramus — Crystal Structure Analysis

Overview

Parse a structure, determine symmetry/space group, and characterize coordination and packing. The value is the assembled structural picture, not a single geometry call.

Guidance vs execution: symmetry analysis and descriptors come from tested Paramus tools. Do not hand-derive space groups or coordination in ad-hoc code.

When to Use

• Characterizing a crystal from a CIF or generated structure
• Getting symmetry, coordination environments, density, packing Do not use for: full DFT electronic structure (hand off to the DFT engine).

Workflow

Structure (CIF / generated) 
  ↓ 1. Parse cell & sites          → Paramus structure parser
  ↓ 2. Symmetry / space group      → symmetry analysis tool
  ↓ 3. Coordination environments   → neighbor finding, polyhedra
  ↓ 4. Geometric descriptors       → density, volume, bond stats
  ↓ 5. Report                      → structural summary + provenance

Procedure

1. Discover tools via search/get_schema ("crystal symmetry", "coordination environment").
2. Parse the structure; validate the cell and site occupancies.
3. Determine the space group and symmetry operations (note tolerance used).
4. Compute coordination environments and polyhedral descriptors.
5. Report density, volume, bond statistics, and symmetry with provenance.

Domain Judgment

• Symmetry depends on tolerance — report the tolerance and note if results are sensitive to it.
• Partial occupancy / disorder must be surfaced, not averaged away silently.
• Distinguish idealized vs. as-input geometry in the summary.

Fallbacks

• Symmetry tool unavailable → deliver geometric descriptors only, clearly scoped.
• Endpoint unreachable → stop and report; no local crystallography code.