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

../_images/sphx_glr_rotation3d_thumb.png

Rotation in 3D Space¶

../_images/sphx_glr_planetary_motion_thumb.png

Use ASE to Simulate Planetary Motion¶

../_images/sphx_glr_vibration_thumb.png

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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