inspect_cif
Check a CIF file for formula, cell parameters, charge status, and minimum interatomic distance to flag common simulation pitfalls such as missing charges, non-neutral cells, or atom overlap.
Instructions
Inspect a CIF file: formula, cell parameters, charge column status, minimum interatomic distance. Flags common pitfalls (no charges, non-neutral cell, atom overlap).
Use before launching a simulation against an unfamiliar CIF.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| cif_path | Yes |