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v0.9.9

Getting Started

  • Installation
  • QuicklyStart
  • Examples
  • Calculate GSFE
  • Visualize Atoms
  • Use mdapy efficiently
  • Precautions
  • Read and Save file
  • Benchmark
  • Main Features
    • 1. Structure Analysis
    • 2. Potential Analysis
    • 3. Melting Analysis
    • 4. Geometry Structure Creation
    • 5. Neighbor Search
    • 6. Other

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. Other

  • Void Distribution

  • Cluster Analysis

  • Replication

  • Warren Cowley Parameter

  • Average Atomic Temperature

  • Atomic Voronoi Volume

  • Multi-dimensional Spatial Binning

  • Parallelly Compress file to .gz format

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© Copyright 2022-2023, Yong-Chao Wu & Jian-Li Shao Group in Beijing Institute of Technology. Revision 61cb12c6.

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