PyGFNFF
This is a Python version for GFN-FF based on F2PY.
Usage
There is an ase.Calculator subclass termed GFNFF for non-PBC system. And a more low function called gfnff can be found in the code.
from ase import Atoms
from ase.build import molecule
from ase.optimize import BFGS
from scipy.spatial.distance import pdist
from pygfnff import GFNFF
atoms = Atoms(molecule("CO"), calculator=GFNFF())
opt = BFGS(atoms, logfile="-", trajectory=None)
opt.run(fmax=0.03, steps=50)
print(f"Energy: {e:.3f}eV")
print(f"C=O Length: {bl:.3f}\u212b")
# Output:
# Step Time Energy fmax
# BFGS: 0 19:56:53 -9.188347 2.478131
# BFGS: 1 19:56:53 -9.050233 7.166941
# BFGS: 2 19:56:53 -9.215231 0.433918
# BFGS: 3 19:56:53 -9.215990 0.070653
# BFGS: 4 19:56:53 -9.216011 0.000889
# Energy: -9.216eV
# C=O Length: 1.129Å
Reference
- S.Spicher, S.Grimme. Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems (2020), DOI: https://doi.org/10.1002/anie.202004239
- A standalone library of the GFN-FF method. https://github.com/pprcht/gfnff/
1 maintainer
Metadata
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Release files for pygfnff 0.0.3
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