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.
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curl https://depscope.dev/api/check/pypi/autoadsorbateLast updated · 2026-01-15T17:42:32.708791Z