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tooluniverse-inorganic-physical-chemistry

Compute crystal structures, solubility equilibria, and thermodynamic properties for inorganic chemistry problems.

1.7k|254|Updated Mar 3, 2025
Search Tags:#thermodynamics#physical chemistry#inorganic chemistry#crystal structure#unit cell#ksp solubility#equilibrium solver
One-click install
npx skills add https://github.com/mims-harvard/ToolUniverse --skill tooluniverse-inorganic-physical-chemistry
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: tooluniverse-inorganic-physical-chemistry
Source: https://github.com/mims-harvard/ToolUniverse/tree/main/plugins/tooluniverse/skills/tooluniverse-inorganic-physical-chemistry
Command: npx skills add https://github.com/mims-harvard/ToolUniverse --skill tooluniverse-inorganic-physical-chemistry

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes scripts (resource) components.

What problem does it solve?

Answering inorganic and physical chemistry questions often requires precise numerical computation — unit cell volumes, Ksp solubility, equilibrium constants — where guessing leads to wrong answers. This Skill enforces a compute-don't-estimate workflow with deterministic solvers and literature lookup tools.

Core Features & Use Cases

  • Crystal Structure Validation: Calculate unit cell volumes for all seven crystal systems and verify density consistency using the CrystalStructure_validate tool or the crystal_validator.py fallback script.
  • Equilibrium & Solubility Solving: Solve Ksp, complex-formation (Ksp × Kf), and common-ion problems numerically via the EquilibriumSolver_calculate tool or the equilibrium_solver.py script using Newton's method and bisection.
  • Bonding, Symmetry & Spectroscopy Reasoning: Apply structured reasoning patterns for covalency analysis, point group determination, noble gas compound synthesis, and NMR/IR/UV-Vis interpretation, backed by PubChem, ChEMBL, and PubMed lookups.
  • Use Case: Given a question like "calculate the solubility of Al(OH)3 in water accounting for Al(OH)4- complex formation (Ksp = 5.3e-27, Kf = 1.1e33)", run the equilibrium solver in ksp_kf mode to get the exact solubility with full charge-balance resolution.

Quick Start

Ask the AI to calculate the molar solubility of Al(OH)3 in pure water given Ksp 5.3e-27 and formation constant 1.1e33 using the equilibrium solver.

Frequently Asked Questions about tooluniverse-inorganic-physical-chemistry

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I calculate Ksp solubility with complex formation?▼

Use the equilibrium solver in ksp_kf mode with the Ksp, formation constant Kf, and salt stoichiometry. It solves the full charge-balance system numerically with Newton's method, accounting for free cation, complex anion, and hydroxide simultaneously.

How to verify crystal structure density from lattice parameters?▼

Compute the unit cell volume from the lattice parameters using the formula for the crystal system, then check density with d = (Z × M) / (V × Na × 1e-24). The CrystalStructure_validate tool or crystal_validator.py script automates this consistency check.

What stoichiometry format does the equilibrium solver accept?▼

The solver takes a --stoich argument in the form a:b matching the salt formula MaXb, such as 1:3 for Al(OH)3, 1:2 for CaF2, or 1:1 for AgCl. It supports ksp_simple, ksp_kf, and common_ion calculation modes.

Does the common ion effect calculation use approximations?▼

The common_ion mode solves the exact Ksp expression with the added ion concentration using bisection, not just the small-s approximation. It also reports the approximate value for comparison so you can see when the approximation breaks down.

When should I look up synthesis conditions instead of estimating?▼

Noble gas compound synthesis like XeF4 depends on specific temperature and pressure thresholds that vary by method. Search PubMed literature for actual conditions rather than guessing, since small temperature differences change reaction feasibility.

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