mat-dft-lobster
OfficialProject VASP DFT onto LOBSTER bonding.
Authorlearningmatter-mit
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill calculates chemically interpretable bonding properties (COHP, projected DOS, atomic charges, and bonding integrands like ICOHP) by projecting converged VASP plane-wave wavefunctions onto a localized atomic-like basis using LOBSTER.
Core Features & Use Cases
- Automated VASP → LOBSTER computational flow: Generates and executes a Relax → Static → Lobster sequence appropriate for WAVECAR-based projections.
- Bonding analysis outputs: Produces COHP data (e.g.,
COHPCAR.lobster) suitable for chemical bonding insight such as covalency assessment via ICOHP. - HPC-aware execution guidance: Supports remote/HPC execution to avoid inefficient transfer of very large
WAVECARfiles. - Post-processing and visualization: Includes a Python analysis script to load LOBSTER COHP data and generate plots for quick interpretation.
Quick Start
Use the Skill to run a remote LOBSTER projection workflow for your structure by asking for execution with calculation_type set to "lobster" and execution_mode set to "remote".
Dependency Matrix
Required Modules
pymatgenlobsterpyijson
Components
scripts
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: mat-dft-lobster Download link: https://github.com/learningmatter-mit/AtomisticSkills/archive/main.zip#mat-dft-lobster Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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