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记录一下检索到一篇分子动力学模拟数据后处理的软件。

感谢论文的原作者！

主要功能：

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Structure Analysis

1. • 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

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Figure 1

Figure 2

Figure 3

Figure 4

Figure 5

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