pygxtb

An unofficial Python/ASE interface for the g-xTB semi-empirical method.

Enables easy usage of g-xTB within Python scripts. Features automatic binary configuration and full ASE calculator support.

Credits & References

This package is a wrapper around the g-xTB method and builds upon existing ASE interface concepts.

g-xTB Method & Binary

The binary and parameters wrapped in this package are obtained from the Grimme Lab repository.

• Preprint: g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103)
• Source Repository: grimme-lab/g-xtb (Commit: df43e00)

Reference Implementation

The ASE calculator implementation in this package is inspired by and references the work of:

• g-xtb-ase: stefanbringuier/g-xtb-ase

Installation

install via pip:

pip install pygxtb

Usage with ASE

from ase.build import molecule
from pygxtb import PygxTB

# Create a water molecule
atoms = molecule("H2O")

# Attach the calculator
# It automatically finds the binary/parameters inside the package
calc = PygxTB()
atoms.calc = calc

# Calculate Potential Energy
energy = atoms.get_potential_energy()
print(f"Energy: {energy:.6f} eV")

# Calculate Forces
forces = atoms.get_forces()
print("Forces (eV/Ang):")
print(forces)

# Access Dipole Moment
dipole = atoms.get_dipole_moment()
print(f"Dipole: {dipole}")

License

GNU General Public License v3 (GPLv3)

See LICENSE for details.