PyEF: Electric Field Analysis for Molecular Systems¶

PyEF computes electric fields, electrostatic potentials, and partial charges from quantum mechanical calculations.

Getting Started API Reference GitHub

Overview¶

PyEF processes molden files from QM calculations to compute:

Electric Fields: At specific bonds or molecular sites
Electrostatic Potentials (ESP): At metal centers or points of interest
Partial Charges: Via multiple partitioning schemes (Hirshfeld, CHELPG, Mulliken, etc.)

The package provides both a command-line interface for batch processing and a Python API for interactive analysis.

Main Functions¶

All functions are methods of the Electrostatics class. Click the links for full documentation.

Function	Description	Documentation
`getEfield()`	Calculate electric fields at specific bonds	Guide · API
`getESP()`	Calculate electrostatic potential at atomic sites	Guide · API
`getCharges()`	Compute partial charges for all atoms	Guide · API
`getElectrostatic_stabilization()`	Calculate electrostatic stabilization energy	Guide · API

Quick Start¶

Installation¶

git clone git@github.com:hjkgrp/pyEF.git
cd pyEF
conda env create -f environment.yml
conda activate pyef
pip install -e .

Python API Example¶

from pyef.analysis import Electrostatics

# Initialize
es = Electrostatics(['optim.molden'], ['optim.xyz'])

# Calculate electric field at a bond
df = es.getEfield('Hirshfeld_I', 'output', '/path/to/multiwfn',
                  input_bond_indices=[(25, 26)])

# For ESP, initialize with esp_atom_idx
es_esp = Electrostatics(['optim.molden'], ['optim.xyz'], esp_atom_idx=[30])
esp_df = es_esp.getESP('Hirshfeld_I', 'esp_output', '/path/to/multiwfn')

Documentation¶

Citation¶

@software{pyef,
  title = {PyEF: Electric Field Analysis for Molecular Systems},
  author = {Manetsch, Melissa and Kastner, David W.},
  year = {2025},
  url = {https://github.com/hjkgrp/pyEF}
}

License¶

PyEF is released under the MIT License.

Authors: Melissa Manetsch and David W. Kastner