PyPI page
Author:
Edvin Fako
Summary:
AutoAdsorbate is a lightweight and easy-to-use Python package for generating chemically meaningful configurations of molecules and fragments on surfaces. Built with minimal dependencies and a low barrier to entry, it enables rapid setup of surface-adsorbate systems using the Surrogate-SMILES (*SMILES) representation. Ideal for researchers in catalysis, nanotech, and materials science, AutoAdsorbate streamlines dataset generation for simulations and machine learning workflows.
Latest version:
0.2.5
Required dependencies:
ase
|
pandas
|
rdkit
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