phoenix-chem 0.1.0

Physicochemical Hazard Observation & Energetics Numerical Indexing eXpert - A Python library for reactive chemical hazard evaluation

PHOENIX

Physicochemical Hazard Observation & Energetics Numerical Indexing eXpert

A Python library for reactive chemical hazard evaluation, successor to ASTM CHETAH.

Warning: PHOENIX is for screening purposes only. Results must not be used as the sole basis for safety decisions. Experimental validation is required before handling energetic materials.

Documentation

Read the full documentation

• Installation
• Quick Start
• User Guide
• API Reference

Features

• Thermodynamic Estimation: Calculate ΔHf°, S°, Cp(T) using Benson Group Additivity
• Hazard Classification: CHETAH-style criteria for instability screening
• Decomposition Analysis: Maximum heat of decomposition (ΔHd) calculation
• Batch Processing: Screen large SMILES datasets efficiently
• Reaction Balancing: Auto-balance chemical reactions with thermodynamics

Installation

pip install phoenix-chem

Or with uv:

uv pip install phoenix-chem

Quick Example

from phoenix import Compound

# Create a compound from SMILES
compound = Compound.from_smiles("Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]")  # TNT

# Get properties
print(f"Formula: {compound.formula}")
print(f"Molecular Weight: {compound.molecular_weight:.2f} g/mol")
print(f"Oxygen Balance: {compound.oxygen_balance:.1f}%")

# Evaluate hazard
result = compound.evaluate_hazard()
print(f"Hazard Class: {result.hazard_class}")
print(f"Max ΔHd: {result.max_decomposition_cal_g:.1f} cal/g")

Batch Screening

from phoenix import screen

smiles_list = ["CCO", "c1ccccc1[N+](=O)[O-]", "Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]"]
results = screen(smiles_list)

# Get DataFrame
df = results.dataframe
print(df[["formula", "hazard_class", "delta_hd_cal_g"]])

# Export
results.to_csv("screening_results.csv")

Supported Elements

PHOENIX supports compounds containing: C, H, N, O, S, P, F, Cl, Br

LLM-Friendly Documentation

PHOENIX provides llms.txt for LLM consumption following the llmstxt.org specification.

License

MIT License - see LICENSE for details.

References

• ASTM E659: Standard Test Method for CHETAH
• Benson, S.W. "Thermochemical Kinetics" (Wiley, 1976)
• Meyer et al., "Explosives" 6th Ed. (Wiley-VCH, 2007)