Descriptors API

The descriptors layer is responsible for converting wavefunction and geometry information into chemically interpretable numerical features.

What Belongs Here

• size and shape descriptor generation

• electronic descriptor calculation

• surface-electronic statistics

• multi-scale quantitative surface analysis

Typical Responsibilities

• collect molecule-level descriptors

• calculate atom-level and functional-group-level summaries

• support element-specific and fragment-specific analysis

• organize outputs into model-ready feature matrices

When to Use the Descriptors API

Use this layer when you want to:

• generate features outside the full CLI workflow

• experiment with descriptor subsets

• compare different analysis modes

• extend Surfacia with new chemically meaningful descriptors