runnerase-feature-calculation
Feature calculators for RuNNer, built on top of runner-interface. This
package provides an ASE-compatible interface for computing symmetry function
feature maps (and their derivatives) for a structure, without running a full
energy/force prediction.
Provides
RuNNerFeatureCalculator: an ASECalculatorthat computes feature maps and feature derivatives for a structure viactypescalls intolibRuNNer.so.
Usage
from ase.io import read
from runnerase_feature_calculation import RuNNerFeatureCalculator
atoms = read("structure.xyz")
atoms.calc = RuNNerFeatureCalculator(path="training_run")
features = atoms.calc.get_property("features", atoms)
Documentation
https://runner.theochem2.rub.de/runnerase-docs/latest/
License
GPL-3.0-or-later. Part of the runnerase project.
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