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And a more low function called `gfn0` can be found in [the code](https://github.com/LiuGaoyong/PyGFNFF/blob/main/pygfn0/_pygfn0.py).\n\n```python\nfrom ase import Atoms\nfrom ase.build import molecule\nfrom ase.optimize import BFGS\nfrom scipy.spatial.distance import pdist\n\nfrom pygfn0 import GFN0\n\natoms = Atoms(molecule(\"CO\"), calculator=GFN0())\nopt = BFGS(atoms, logfile=\"-\", trajectory=None)\nopt.run(fmax=0.03, steps=50)\nprint(f\"Energy: {atoms.get_potential_energy():.3f}eV\")\nprint(f\"C=O Length: {pdist(atoms.positions).item():.3f}\\u212b\")\n\n\n# Output:\n#       Step     Time          Energy          fmax\n# BFGS:    0 21:48:56     -145.434618        3.546420\n# BFGS:    1 21:48:56     -145.184501        9.984024\n# BFGS:    2 21:48:56     -145.493902        0.833465\n# BFGS:    3 21:48:56     -145.496822        0.175982\n# BFGS:    4 21:48:56     -145.496955        0.004404\n# Energy: -145.497eV\n# C=O Length: 1.116Å\n```\n\n\n\n### Reference\n\n1. P. Pracht, S. Grimme, et.al. A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules (2019), DOI: https://doi.org/10.26434/chemrxiv.8326202.v1\n2. A standalone library of the GFN0-xTB method. https://github.com/pprcht/gfn0/\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fliugaoyong%2Fpygfn0","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fliugaoyong%2Fpygfn0","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fliugaoyong%2Fpygfn0/lists"}