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ase

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Atomic Simulation Environment (ASE) for computational materials science. Perform DFT calculations, geometry optimization, band structure analysis, molecular property prediction, and periodic structure simulations. Supports VASP, MOPAC, Quantum ESPRESSO backends. For quick semi-empirical quantum chemistry, use mopac. For classical molecular dynamics, use openmm.

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# Atomic Simulation Environment (ASE)

## Overview

ASE is a Python library for working with atoms and atomic structures. This skill provides computational design capabilities for materials science, including DFT geometry optimization, electronic structure calculations, phonon analysis, and molecular dynamics with classical force fields. ASE interfaces with multiple computational backends (MOPAC, Quantum ESPRESSO, VASP) and is excellent for designing novel materials and predicting their properties computationally.

## Core Capabilities

### 1. Structure Optimization

**Geometry Optimization:**

Optimize atomic structures to find stable configurations:
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