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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This is the actually implementation. It is also self explained and export to docs!

../_images/sphx_glr_so3_thumb.png

SO(3) Lie Group Operations¶

../_images/sphx_glr_md_thumb.png

Molecular Dynamics¶

../_images/sphx_glr_pbc_thumb.png

Periodic Boundary Conditions¶

../_images/sphx_glr_vib_thumb.png

Vibrational Analysis¶

Download all examples in Python source code: code_python.zip
Download all examples in Jupyter notebooks: code_jupyter.zip

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