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
NNP
  • Docs »
  • Index

Index

A | C | F | H | M | N | R | V

A

  • angular_frequencies() (nnp.vib.FreqsModes property)

C

  • calculate() (nnp.md.Calculator method)
  • Calculator (class in nnp.md)

F

  • FreqsModes (class in nnp.vib)

H

  • hessian() (in module nnp.vib)

M

  • map2central() (in module nnp.pbc)
  • modes() (nnp.vib.FreqsModes property)

N

  • nnp.md (module)
  • nnp.pbc (module)
  • nnp.so3 (module)
  • nnp.vib (module)
  • num_repeats() (in module nnp.pbc)

R

  • rotate_along() (in module nnp.so3)

V

  • vibrational_analysis() (in module nnp.vib)

© Copyright 2019, Xiang Gao

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