cohp-analysis

Analyze bonding interactions from LOBSTER COHPCAR.lobster files with orbital-resolved decomposition.

181|20|Updated Apr 29, 2026

Search Tags:#visualization #dft #lobster #cohp #bonding-analysis #orbital-decomposition

Ready to run

npx skills add https://github.com/Hello-QM/catgo-LRG --skill cohp-analysis

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: cohp-analysis
Source: https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/cohp
Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill cohp-analysis

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Crystal Orbital Hamilton Population (COHP) analysis quantifies bonding and antibonding interactions between atom pairs in a crystal. COHP data is generated by LOBSTER from DFT output (typically VASP). CatGo reads COHPCAR.lobster files and provides interactive visualization and data extraction.

Core Features & Use Cases

Bonding character: Identify bonding (negative COHP) vs antibonding (positive COHP) regions
Orbital-resolved analysis: Decompose into s-s, p-d, d-d contributions
Catalyst design: Understand adsorbate-surface bonding (e.g., CO-Pt d-band interactions)
Integrated COHP (ICOHP): Quantitative bond strength from ICOHPLIST.lobster

Quick Start

Upload a COHPCAR.lobster file from a Lobster-enabled DFT run to start an interactive COHP session.

Frequently Asked Questions about cohp-analysis

High-intent search queries and answers about installing and using this skill.

FAQPage Schema

How do I analyze COHP data from a COHPCAR.lobster file generated by VASP?▼

You can analyze COHP data by uploading a COHPCAR.lobster file from a Lobster-enabled DFT run, such as VASP, to start an interactive session for visualizing crystal bonding interactions and extracting data.

What does COHP analysis tell you about crystal bonding and antibonding interactions?▼

COHP analysis identifies bonding regions with negative COHP values and antibonding regions with positive COHP values, quantifying interactions between atom pairs in a crystal to understand bond character.

Can I decompose COHP results into specific orbital contributions like s-s or p-d interactions?▼

Yes, COHP analysis supports orbital-resolved decomposition, allowing you to break down bonding interactions into specific contributions such as s-s, p-d, and d-d orbital pairs for detailed bonding studies.

How do I quantify bond strength using ICOHP values from LOBSTER outputs?▼

You can quantify bond strength using Integrated COHP (ICOHP) values, which are extracted from ICOHPLIST.lobster files generated by the LOBSTER tool to provide a quantitative measure of bond strength.

Does this COHP analysis approach work for studying adsorbate-surface bonding in catalyst design?▼

Yes, COHP analysis is applicable to catalyst design, enabling you to understand adsorbate-surface bonding interactions such as CO-Pt d-band interactions for catalysis and bonding studies.

What DFT outputs and LOBSTER tooling do I need to generate COHPCAR.lobster files?▼

You need DFT outputs from VASP or similar workflows processed by LOBSTER tooling to generate the required COHPCAR.lobster files, plus a viewer for interactive visualization and data extraction.