Description
Label a supplied three-component atomic coordinate with its unit name.
Molecular calculations use explicit energy, time, coordinate, spin and basis-function conventions. Spherical orbital degeneracy differs from Cartesian function count, an orbital-energy gap differs from an excitation energy, and a force-displacement energy term is local. Supplied occupations and reference values do not establish a converged electronic state or chemical interpretation.
Label a supplied three-component atomic coordinate with its unit name.
When to use this tool
Use Atomic Coordinate Unit Label when you already have coordinate, unit and need to label a supplied three-component atomic coordinate with its unit name.
How to use the tool and how it works
- Enter coordinate, unit. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read label. Use the output convention below.
Require exactly three finite coordinate values and unit angstrom/bohr/nanometer; join values inside parentheses with the unit label.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| coordinate | Coordinate | Required. Array of finite number; maximum items 256. |
| unit | Unit | Required. Text; one of "angstrom", "bohr", "nanometer"; maximum UTF-16 length 8192. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| label | Label | Required. Text; maximum UTF-16 length 8192. |
{
"input": {
"coordinate": [
1,
2,
-3
],
"unit": "angstrom"
},
"output": {
"label": "(1, 2, -3) angstrom"
}
}Limitations and assumptions
- No unit conversion, atom identity, coordinate frame, molecular geometry or physical validity is checked.
- Inputs must satisfy both the field types and the cross-field conditions above. Invalid input causes an error; a successful false flag or documented placeholder is a different result.
- Numeric calculations use binary floating point unless exact decimal-integer arithmetic is explicitly stated. No hidden measurement tolerance or decimal rounding is added; nonfinite or out-of-contract results are rejected. Numeric signed-zero results are exported as zero.
Alternative or Complementary methods
Inspect the full computational method, basis, geometry, reference state and convergence records. Use a complete electronic-structure or dynamics calculation for physical conclusions; local sign, unit and index transformations do not perform that calculation.
References
Similar or alternative tools
- Hartree Fock Orbital Gap Unit
Convert a supplied virtual-minus-occupied orbital-energy gap to eV.
- Internal Coordinate Dihedral Period Wrap
Wrap a supplied dihedral to a signed half-open degree interval.