NNP
0.0.4

Introduction

  • Introduction

Examples

  • Rotation in 3D Space
  • Use ASE to Simulate Planetary Motion
  • Analytical Hessians and Vibrational Analysis

API

  • SO(3) Lie Group Operations
  • Molecular Dynamics
  • Periodic Boundary Conditions
  • Vibrational Analysis

Implementation Walkthrough

  • SO(3) Lie Group Operations
  • Molecular Dynamics
  • Periodic Boundary Conditions
  • Vibrational Analysis
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Examples

Rotation in 3D Space

Rotation in 3D Space¶

Use ASE to Simulate Planetary Motion

Use ASE to Simulate Planetary Motion¶

Analytical Hessians and Vibrational Analysis

Analytical Hessians and Vibrational Analysis¶

Download all examples in Python source code: examples_python.zip
Download all examples in Jupyter notebooks: examples_jupyter.zip

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