CrystalStructure Validate
Validate crystal structure by computing theoretical density from unit cell parameters (a, b, c in Angstroms; alpha, beta, gamma in degrees), Z (formula units per cell), and molecular weight (g/mol). Compares against an optional reported density and flags deviations >1% (warning) or >5% (mismatch). Auto-detects crystal system (cubic, tetragonal, orthorhombic, hexagonal, trigonal, monoclinic, triclinic). Uses V = abc*sqrt(1 - cos2a - cos2b - cos2g + 2*cos(a)*cos(b)*cos(g)) and d = Z*MW/(V*Na). An…
Overview
Validate crystal structure by computing theoretical density from unit cell parameters (a, b, c in Angstroms; alpha, beta, gamma in degrees), Z (formula units per cell), and molecular weight (g/mol). Compares against an optional reported density and flags deviations >1% (warning) or >5% (mismatch). Auto-detects crystal system (cubic, tetragonal, orthorhombic, hexagonal, trigonal, monoclinic, triclinic). Uses V = abc*sqrt(1 - cos2a - cos2b - cos2g + 2*cos(a)*cos(b)*cos(g)) and d = Z*MW/(V*Na). Angles default to 90 degrees; b and c default to a for cubic systems.
Schema
JSON Schema the agent (or your API call) must match.
Examples (1)
Default CrystalStructure Validate call
Anonymous-safe example. Rate-limited; no sign-in required.
Identifiers
- Catalog ID
- tu_CrystalStructure_validate
- Tool name
- CrystalStructure_validate
- Added
- 2026-05-01 00:58Z
- Tags
- tooluniverse