Atomic Force Zero Reference Gap Tool

Description

Return reference-corrected force and a symmetric envelope.

Computational chemistry separates composition and electron bookkeeping from basis conventions, coordinates, quadrature and energetic weights. A local exact count or unit conversion can be consistent without identifying a valid electronic state, optimized structure or normalized thermodynamic ensemble.

Return reference-corrected force and a symmetric envelope.

When to use this tool

Use Atomic Force Zero Reference Gap when checking a supplied computational-chemistry count, coordinate, basis or weighting convention.

How to use the tool and how it works

Enter rawForce, zeroReference, referenceUncertainty. Use the units and conventions below.
Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
Read correctedForce, lower, upper. Use the output convention below.

Return reference-corrected force and a symmetric envelope. Require referenceUncertainty >= 0; correctedForce = rawForce-zeroReference, lower/upper add minus/plus uncertainty.^[1]

Input field	Meaning and units	Accepted input
rawForce	Raw Force	Required. Finite number.
zeroReference	Zero Reference	Required. Finite number.
referenceUncertainty	Reference Uncertainty	Required. Finite number; minimum 0.

Output field	Interpretation	Returned shape
correctedForce	Corrected Force	Required. Finite number.
lower	Lower	Required. Finite number.
upper	Upper	Required. Finite number.

json

{
  "input": {
    "rawForce": 5,
    "zeroReference": 2,
    "referenceUncertainty": 0.5
  },
  "output": {
    "correctedForce": 3,
    "lower": 2.5,
    "upper": 3.5
  }
}

Limitations and assumptions

Use one force unit; uncertainty is supplied and does not establish a confidence level, calibration or optimized geometry.
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

Use a complete verified electronic-structure or statistical-mechanical model and compatible property/unit conventions for actual molecular inference.

References

Calculation and input contract: computational-chemistry/atomic-force-zero-reference-gap — tool.io

Similar or alternative tools

Atomic Center Coordinate Reference
Return relative three-dimensional coordinates and their norm.
Spin Density Grid Cell Factor Tool
Calculate spin density grid cell factor from explicit caller-supplied inputs.