COHP

Source: src/lib/electronic/CohpPlot.svelte, src/lib/electronic/CohpAnalysisPane.svelte

Overview

The COHP module visualizes Crystal Orbital Hamilton Population data for chemical bonding analysis. COHP decomposes the band structure energy into bonding and antibonding contributions for specific atom pairs.

Components

CohpPlot

Interactive COHP plotting component with bonding/antibonding regions.

CohpAnalysisPane

Controls for selecting atom pairs and analysis options.

Data Format

• energies — Energy grid
• cohp_data — COHP values per atom pair
• icohp — Integrated COHP values
• atom_pairs — List of atom pair indices

Features

Bond Pair Selection

Select specific atom pairs for COHP visualization.

Integrated COHP (ICOHP)

Quantitative bond strength metric from integration of COHP curves.

Multi-Pair Comparison

Compare bonding interactions across multiple atom pairs.

Server API

Endpoint: POST /api/cohp

Related

• COHP Tutorial
• Band Structure Module