Surfacia · From molecular surfaces to chemical explanations¶

Choose a chemically meaningful region, turn surface properties into descriptors, and connect model attribution to structures and testable hypotheses. The surface is an isolated molecular surface.

Chemical question, structure, surface descriptors, model attribution, evidence card and hypothesis

Four starting points¶

Installation and versions: install the published 4.0.0 release.
The workflow · Keep the chemical question in view: connect structures, calculations, descriptors and modeling.
From model attribution to chemical meaning: read an explanation, then work with downloadable data.
Command reference: look up individual parameters when needed.

Already have descriptors? Start with Case 1 · Descriptor table to predictions and SHAP; no quantum software is needed.

GitHub · PyPI · Yuming Su

Research preprint and citation · ChemRxiv v1 (27 August 2026).