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v0.10.4

Getting Started

  • Installation
  • QuicklyStart
  • Examples
  • Calculate GSFE
  • Visualize Atoms
  • Use mdapy efficiently
  • Precautions
  • Read and Save file
  • Benchmark
  • Main Features

Mdapy Python API

  • mdapy
mdapy
  • Main Features
  • Edit on GitHub

Main Features

  1. Structure Analysis

    • Ackland Jones Analysis

    • CentroSymmetry Parameter

    • Common Neighbor Analysis

    • Common Neighbor Parameter

    • Atomic Structure Entropy

    • Steinhardt Bondorder

    • Radiul Distribution Function

    • Polyhedral Template Matching

    • Identify stacking faults (SFs) and twinning boundary (TBs)

  2. Potential Analysis

    • Generate EAM/alloy Potential

    • Read EAM/alloy Potential

    • Average EAM/alloy Potential

    • Calculate Atomic Force and Energy by EAM/alloy

  3. Melting Analysis

    • Mean Squared Displacement

    • Lindemann Parameter

    • Identify Solid/Liquid Phase

  4. Geometry Structure Creation

    • Generate Standard Lattice Structure

    • Generate Polycrystal

  5. Neighbor Search

    • Neighbor Atoms within Fixed Distance

    • Neighbor Atoms within Fixed Number

  6. I/O

    • Load Dump, Data, POSCAR, XYZ format

    • Export Dump, Data, POSCAR, XYZ format

  7. Other

    • Void Distribution

    • Cluster Analysis

    • Replication

    • Warren Cowley Parameter

    • Identify species

    • Average Atomic Temperature

    • Atomic Voronoi Volume

    • Multi-dimensional Spatial Binning

    • Parallelly Compress file to .gz format

    • Plot phonon dispersion

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© Copyright 2022-2023, Yong-Chao Wu & Jian-Li Shao Group in Beijing Institute of Technology. Revision 70b6dd0a.

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