runnerase-prediction

An ASE Calculator for predicting energies, forces, and stress for a single structure with RuNNer, built on top of runner-interface. This is the package to use if you have a trained RuNNer potential and want to evaluate it on structures from Python — e.g. for single-point calculations, geometry optimization, molecular dynamics, or phonon calculations with ASE.

Provides

• RuNNerlib: an ASE Calculator that predicts energies, forces, and stress via ctypes calls into libRuNNer.so.

Usage

from ase.io import read
from runnerase_prediction import RuNNerlib

atoms = read("structure.xyz")
atoms.calc = RuNNerlib(...)

energy = atoms.get_potential_energy()
forces = atoms.get_forces()

Because RuNNerlib is a standard ASE Calculator, it can be used directly with ASE's optimizers, MD drivers, and phonon utilities.

Documentation

Tutorials covering ASE-based predictions, geometry optimization, MD, and phonon calculations: https://runner.theochem2.rub.de/runnerase-docs/latest/

License

GPL-3.0-or-later. Part of the runnerase project.